ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1226553 | mp-1226553 | CeScAl4 | # generated using pymatgen
data_CeScAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51745239
_cell_length_b 5.51745239
_cell_length_c 5.51745239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeScAl4
_chemical_formula_sum 'Ce1 Sc1 Al4'
_cell_volume 118.76836700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62475500 0.62475500 0.12573600 1
Al Al3 1 0.62475500 0.12573600 0.62475500 1
Al Al4 1 0.12573600 0.62475500 0.62475500 1
Al Al5 1 0.62475500 0.62475500 0.62475500 1
| # generated using pymatgen
data_CeScAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80285600
_cell_length_b 7.80285600
_cell_length_c 7.80285600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeScAl4
_chemical_formula_sum 'Ce4 Sc4 Al16'
_cell_volume 475.07346795
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce1 1 0.75000000 0.75000000 0.75000000 1.0
Ce Ce2 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce3 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.62475467 0.12475467 0.87524533 1.0
Al Al9 1 0.87524533 0.87524533 0.37524533 1.0
Al Al10 1 0.87524533 0.12475467 0.62475467 1.0
Al Al11 1 0.62475467 0.87524533 0.12475467 1.0
Al Al12 1 0.62475467 0.62475467 0.37524533 1.0
Al Al13 1 0.87524533 0.37524533 0.87524533 1.0
Al Al14 1 0.87524533 0.62475467 0.12475467 1.0
Al Al15 1 0.62475467 0.37524533 0.62475467 1.0
Al Al16 1 0.12475467 0.12475467 0.37524533 1.0
Al Al17 1 0.37524533 0.87524533 0.87524533 1.0
Al Al18 1 0.37524533 0.12475467 0.12475467 1.0
Al Al19 1 0.12475467 0.87524533 0.62475467 1.0
Al Al20 1 0.12475467 0.62475467 0.87524533 1.0
Al Al21 1 0.37524533 0.37524533 0.37524533 1.0
Al Al22 1 0.37524533 0.62475467 0.62475467 1.0
Al Al23 1 0.12475467 0.37524533 0.12475467 1.0
| [
[
4.778253933911166,
3.3787357588998828,
8.276178585
],
[
0,
0,
0
],
[
3.1855058081100665,
3.9385427193584635,
5.517452390000002
],
[
2.3906926414945944,
1.6904715997978494,
4.140795602897295
],
[
2.3906926414945935,
1.6904715997978494,
6.8... | [
[
4.778253933911166,
0,
2.7587261950000004
],
[
1.592751311303722,
4.50498101186651,
2.7587261950000004
],
[
0,
0,
5.51745239
]
] | [
58,
21,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.422896 | 0 | 0.052629 | 216 | 216 | [
"Al",
"Ce",
"Sc"
] |
mp-7241 | mp-7241 | Ho2InPd2 | # generated using pymatgen
data_Ho2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72097400
_cell_length_b 7.72097400
_cell_length_c 3.70323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2InPd2
_chemical_formula_sum 'Ho4 In2 Pd4'
_cell_volume 220.76275450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.32675400 0.82675400 0.50000000 1
Ho Ho1 1 0.82675400 0.67324600 0.50000000 1
Ho Ho2 1 0.17324600 0.32675400 0.50000000 1
Ho Ho3 1 0.67324600 0.17324600 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37198000 0.12802000 0.00000000 1
Pd Pd7 1 0.87198000 0.37198000 0.00000000 1
Pd Pd8 1 0.12802000 0.62802000 0.00000000 1
Pd Pd9 1 0.62802000 0.87198000 0.00000000 1
| # generated using pymatgen
data_Ho2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72097400
_cell_length_b 7.72097400
_cell_length_c 3.70323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2InPd2
_chemical_formula_sum 'Ho4 In2 Pd4'
_cell_volume 220.76275450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.82675400 0.32675400 0.50000000 1.0
Ho Ho1 1 0.67324600 0.82675400 0.50000000 1.0
Ho Ho2 1 0.32675400 0.17324600 0.50000000 1.0
Ho Ho3 1 0.17324600 0.67324600 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12802000 0.37198000 0.00000000 1.0
Pd Pd7 1 0.37198000 0.87198000 0.00000000 1.0
Pd Pd8 1 0.62802000 0.12802000 0.00000000 1.0
Pd Pd9 1 0.87198000 0.62802000 0.00000000 1.0
| [
[
1.8516189999999995,
2.522859138396,
6.383346138396
],
[
1.8516189999999992,
6.383346138396,
5.198114861604001
],
[
1.8516189999999997,
1.337627861604,
2.522859138396
],
[
1.8516189999999997,
5.198114861604,
1.3376278616040005
],
[
0,
0,
0... | [
[
3.703238,
0,
2.267579281590423e-16
],
[
-4.727733047699968e-16,
7.720974,
4.727733047699968e-16
],
[
0,
0,
7.720974
]
] | [
67,
67,
67,
67,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.879265 | 0 | 0 | 127 | 127 | [
"Ho",
"In",
"Pd"
] |
mvc-9012 | mvc-9012 | LaMgFeSbO6 | # generated using pymatgen
data_LaMgFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64940300
_cell_length_b 5.42761900
_cell_length_c 9.75177998
_cell_angle_alpha 56.15609158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgFeSbO6
_chemical_formula_sum 'La2 Mg2 Fe2 Sb2 O12'
_cell_volume 248.35089144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.20524700 0.73417300 0.25085200 1
La La1 1 0.79475300 0.73417300 0.75085200 1
Mg Mg2 1 0.69263400 0.27410100 0.25598100 1
Mg Mg3 1 0.30736600 0.27410100 0.75598100 1
Fe Fe4 1 0.75116200 0.00201600 0.99836200 1
Fe Fe5 1 0.24883800 0.00201600 0.49836200 1
Sb Sb6 1 0.74605700 0.50343000 0.49827700 1
Sb Sb7 1 0.25394300 0.50343000 0.99827700 1
O O8 1 0.20950100 0.87983000 0.76924500 1
O O9 1 0.06170500 0.25628800 0.93850200 1
O O10 1 0.04577100 0.60125200 0.57315200 1
O O11 1 0.95422900 0.60125200 0.07315200 1
O O12 1 0.93829500 0.25628800 0.43850200 1
O O13 1 0.79049900 0.87983000 0.26924500 1
O O14 1 0.68014300 0.16507000 0.73329900 1
O O15 1 0.53115500 0.72074900 0.55948600 1
O O16 1 0.51749200 0.36309100 0.92284400 1
O O17 1 0.48250800 0.36309100 0.42284400 1
O O18 1 0.46884500 0.72074900 0.05948600 1
O O19 1 0.31985700 0.16507000 0.23329900 1
| # generated using pymatgen
data_LaMgFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42761900
_cell_length_b 5.64940300
_cell_length_c 9.75177998
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.84390842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgFeSbO6
_chemical_formula_sum 'La2 Mg2 Fe2 Sb2 O12'
_cell_volume 248.35089144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.26582700 0.79475300 0.25085200 1.0
La La1 1 0.26582700 0.20524700 0.75085200 1.0
Mg Mg2 1 0.72589900 0.30736600 0.25598100 1.0
Mg Mg3 1 0.72589900 0.69263400 0.75598100 1.0
Fe Fe4 1 0.99798400 0.24883800 0.99836200 1.0
Fe Fe5 1 0.99798400 0.75116200 0.49836200 1.0
Sb Sb6 1 0.49657000 0.25394300 0.49827700 1.0
Sb Sb7 1 0.49657000 0.74605700 0.99827700 1.0
O O8 1 0.12017000 0.79049900 0.76924500 1.0
O O9 1 0.74371200 0.93829500 0.93850200 1.0
O O10 1 0.39874800 0.95422900 0.57315200 1.0
O O11 1 0.39874800 0.04577100 0.07315200 1.0
O O12 1 0.74371200 0.06170500 0.43850200 1.0
O O13 1 0.12017000 0.20950100 0.26924500 1.0
O O14 1 0.83493000 0.31985700 0.73329900 1.0
O O15 1 0.27925100 0.46884500 0.55948600 1.0
O O16 1 0.63690900 0.48250800 0.92284400 1.0
O O17 1 0.63690900 0.51749200 0.42284400 1.0
O O18 1 0.27925100 0.53115500 0.05948600 1.0
O O19 1 0.83493000 0.68014300 0.23329900 1.0
| [
[
5.346339917077639,
1.159523017541,
6.065378120005855
],
[
2.6325306649887876,
4.489879982459001,
2.016828735920881
],
[
2.877082871931523,
3.912968597502,
6.024891656186465
],
[
0.16327361984267316,
1.7364344024980003,
1.9763422721014912
],
[
0.0... | [
[
5.4276185041777,
0,
-0.0023199717273239486
],
[
-3.459261650521728e-16,
5.649403,
3.459261650521728e-16
],
[
0,
0,
8.099418739897272
]
] | [
57,
57,
12,
12,
26,
26,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.55871 | 1.9064 | 0.067183 | 7 | 7 | [
"Fe",
"La",
"Mg",
"O",
"Sb"
] |
mp-1125 | mp-1125 | Li2S | # generated using pymatgen
data_Li2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80822900
_cell_length_b 6.31091000
_cell_length_c 7.26217700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2S
_chemical_formula_sum 'Li8 S4'
_cell_volume 174.53473556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.85881100 0.07131800 1
Li Li1 1 0.75000000 0.14118900 0.92868200 1
Li Li2 1 0.25000000 0.35881100 0.42868200 1
Li Li3 1 0.75000000 0.64118900 0.57131800 1
Li Li4 1 0.75000000 0.02241400 0.33440500 1
Li Li5 1 0.25000000 0.97758600 0.66559500 1
Li Li6 1 0.75000000 0.52241400 0.16559500 1
Li Li7 1 0.25000000 0.47758600 0.83440500 1
S S8 1 0.25000000 0.24502500 0.11117200 1
S S9 1 0.75000000 0.75497500 0.88882800 1
S S10 1 0.25000000 0.74502500 0.38882800 1
S S11 1 0.75000000 0.25497500 0.61117200 1
| # generated using pymatgen
data_Li2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80822900
_cell_length_b 6.31091000
_cell_length_c 7.26217700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2S
_chemical_formula_sum 'Li8 S4'
_cell_volume 174.53473556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.85881100 0.92868200 1.0
Li Li1 1 0.75000000 0.14118900 0.07131800 1.0
Li Li2 1 0.25000000 0.35881100 0.57131800 1.0
Li Li3 1 0.75000000 0.64118900 0.42868200 1.0
Li Li4 1 0.75000000 0.02241400 0.66559500 1.0
Li Li5 1 0.25000000 0.97758600 0.33440500 1.0
Li Li6 1 0.75000000 0.52241400 0.83440500 1.0
Li Li7 1 0.25000000 0.47758600 0.16559500 1.0
S S8 1 0.25000000 0.24502500 0.88882800 1.0
S S9 1 0.75000000 0.75497500 0.11117200 1.0
S S10 1 0.25000000 0.74502500 0.61117200 1.0
S S11 1 0.75000000 0.25497500 0.38882800 1.0
| [
[
0.9520572499999996,
5.41987892801,
0.5179239392860004
],
[
2.8561717499999997,
0.89103107199,
6.7442530607140005
],
[
0.9520572499999999,
2.26442392801,
3.1131645607140004
],
[
2.8561717499999992,
4.0464860719899995,
4.149012439286
],
[
2.8561717... | [
[
3.808229,
0,
2.331867727635063e-16
],
[
-3.864317865603511e-16,
6.31091,
3.864317865603511e-16
],
[
0,
0,
7.262177
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.448198 | 3.9189 | 0.055567 | 62 | 62 | [
"Li",
"S"
] |
mp-1094852 | mp-1094852 | CaMg | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57798700
_cell_length_b 5.72957000
_cell_length_c 5.99439400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca2 Mg2'
_cell_volume 122.88703702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.75000000 0.30923400 1
Ca Ca1 1 0.50000000 0.25000000 0.69076600 1
Mg Mg2 1 0.00000000 0.75000000 0.82490400 1
Mg Mg3 1 0.00000000 0.25000000 0.17509600 1
| # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57798700
_cell_length_b 5.72957000
_cell_length_c 5.99439400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca2 Mg2'
_cell_volume 122.88703702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.75000000 0.69076600 1.0
Ca Ca1 1 0.50000000 0.25000000 0.30923400 1.0
Mg Mg2 1 0.00000000 0.75000000 0.17509600 1.0
Mg Mg3 1 0.00000000 0.25000000 0.82490400 1.0
| [
[
1.7889934999999997,
4.2971775,
1.8536704341960004
],
[
1.7889935,
1.4323925,
4.140723565804
],
[
-2.6312623353715126e-16,
4.2971775,
4.944799588176
],
[
-8.770874451238375e-17,
1.4323925,
1.0495944118240002
]
] | [
[
3.577987,
0,
2.1908851634704204e-16
],
[
-3.50834978049535e-16,
5.72957,
3.50834978049535e-16
],
[
0,
0,
5.994394
]
] | [
20,
20,
12,
12
] | [
1,
1,
1
] | -0.05639 | 0 | 0.023172 | 51 | 51 | [
"Ca",
"Mg"
] |
mp-1221689 | mp-1221689 | MnCoSn4 | # generated using pymatgen
data_MnCoSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37192107
_cell_length_b 5.37192107
_cell_length_c 5.37192107
_cell_angle_alpha 104.74737218
_cell_angle_beta 104.74737218
_cell_angle_gamma 119.39875413
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoSn4
_chemical_formula_sum 'Mn1 Co1 Sn4'
_cell_volume 116.60736693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.91399300 0.41399300 0.82798500 1
Sn Sn3 1 0.58600700 0.08600700 0.17201500 1
Sn Sn4 1 0.08600700 0.91399300 0.50000000 1
Sn Sn5 1 0.41399300 0.58600700 0.50000000 1
| # generated using pymatgen
data_MnCoSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55921200
_cell_length_b 6.55921200
_cell_length_c 5.42066600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCoSn4
_chemical_formula_sum 'Mn2 Co2 Sn8'
_cell_volume 233.21473366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.16399250 0.66399250 0.75000000 1.0
Sn Sn5 1 0.83600750 0.33600750 0.75000000 1.0
Sn Sn6 1 0.66399250 0.83600750 0.75000000 1.0
Sn Sn7 1 0.33600750 0.16399250 0.75000000 1.0
Sn Sn8 1 0.66399250 0.16399250 0.25000000 1.0
Sn Sn9 1 0.33600750 0.83600750 0.25000000 1.0
Sn Sn10 1 0.16399250 0.33600750 0.25000000 1.0
Sn Sn11 1 0.83600750 0.66399250 0.25000000 1.0
| [
[
1.0540893555759763,
2.089221073329646,
4.004457760175019
],
[
0,
0,
0
],
[
-2.3744881429261744,
3.8190626945094195,
1.318498593012376
],
[
0.3417990310948666,
2.448600525479519,
1.318495857789418
],
[
3.470249818445549,
1.7298457996219203,
... | [
[
5.194957178559236,
0,
-1.367463310276737
],
[
-3.086778467407284,
4.178442146659292,
-1.3674633093732247
],
[
0,
0,
5.37192107
]
] | [
25,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.015568 | 0 | 0.024704 | 97 | 97 | [
"Co",
"Mn",
"Sn"
] |
mp-34508 | mp-34508 | Sr(SmS2)2 | # generated using pymatgen
data_Sr(SmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47120904
_cell_length_b 7.47120904
_cell_length_c 7.47120904
_cell_angle_alpha 109.40500091
_cell_angle_beta 109.40500091
_cell_angle_gamma 109.60374141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SmS2)2
_chemical_formula_sum 'Sr2 Sm4 S8'
_cell_volume 321.03252169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.50000000 0.50000000 0.00000000 1
Sm Sm2 1 0.99899600 0.37500000 0.12399600 1
Sm Sm3 1 0.62500000 0.74899600 0.62399600 1
Sm Sm4 1 0.25100400 0.87500000 0.87600400 1
Sm Sm5 1 0.12500000 0.00100400 0.37600400 1
S S6 1 0.51518600 0.11234700 0.74804300 1
S S7 1 0.01714300 0.11430500 0.75195700 1
S S8 1 0.36234700 0.26518600 0.24804300 1
S S9 1 0.23285700 0.48481400 0.59716100 1
S S10 1 0.88569500 0.63765300 0.90283900 1
S S11 1 0.36430500 0.76714300 0.25195700 1
S S12 1 0.88765300 0.63569500 0.40283900 1
S S13 1 0.73481400 0.98285700 0.09716100 1
| # generated using pymatgen
data_Sr(SmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63405800
_cell_length_b 8.63405800
_cell_length_c 8.61289400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SmS2)2
_chemical_formula_sum 'Sr4 Sm8 S16'
_cell_volume 642.06504310
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.25000000 1.0
Sm Sm4 1 0.87399600 0.75000000 0.87500000 1.0
Sm Sm5 1 0.75000000 0.37399600 0.62500000 1.0
Sm Sm6 1 0.62600400 0.75000000 0.37500000 1.0
Sm Sm7 1 0.75000000 0.12600400 0.12500000 1.0
Sm Sm8 1 0.37399600 0.25000000 0.37500000 1.0
Sm Sm9 1 0.25000000 0.87399600 0.12500000 1.0
Sm Sm10 1 0.12600400 0.25000000 0.87500000 1.0
Sm Sm11 1 0.25000000 0.62600400 0.62500000 1.0
S S12 1 0.07544100 0.17260200 0.18974500 1.0
S S13 1 0.82739800 0.42455900 0.93974500 1.0
S S14 1 0.67260200 0.07544100 0.43974500 1.0
S S15 1 0.67260200 0.42455900 0.31025500 1.0
S S16 1 0.07544100 0.32739800 0.56025500 1.0
S S17 1 0.42455900 0.32739800 0.68974500 1.0
S S18 1 0.82739800 0.07544100 0.81025500 1.0
S S19 1 0.42455900 0.17260200 0.06025500 1.0
S S20 1 0.57544100 0.67260200 0.68974500 1.0
S S21 1 0.32739800 0.92455900 0.43974500 1.0
S S22 1 0.17260200 0.57544100 0.93974500 1.0
S S23 1 0.17260200 0.92455900 0.81025500 1.0
S S24 1 0.57544100 0.82739800 0.06025500 1.0
S S25 1 0.92455900 0.82739800 0.18974500 1.0
S S26 1 0.32739800 0.57544100 0.31025500 1.0
S S27 1 0.92455900 0.67260200 0.56025500 1.0
| [
[
0.887335042422716,
4.573278437160838,
-1.2533441981647644
],
[
5.289421373977325,
3.048852291440559,
-2.910316432291893e-10
],
[
5.290805742854718,
1.5305482411214921,
3.733649124489382
],
[
2.2102799550188568,
0.7622130728601396,
-1.2391747658441326
]... | [
[
7.046797018543271,
0,
-2.4822603222717836
],
[
-3.5147512891318913,
6.097704582881118,
-2.5066883960384967
],
[
0,
0,
7.471209040000001
]
] | [
38,
38,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.362842 | 2.1281 | 0.012389 | 122 | 122 | [
"S",
"Sm",
"Sr"
] |
mp-762 | mp-762 | PtS2 | # generated using pymatgen
data_PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58007397
_cell_length_b 3.58007397
_cell_length_c 6.25086700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999950
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS2
_chemical_formula_sum 'Pt1 S2'
_cell_volume 69.38329059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.66666700 0.33333300 0.80348000 1
S S2 1 0.33333300 0.66666700 0.19652000 1
| # generated using pymatgen
data_PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58007397
_cell_length_b 3.58007397
_cell_length_c 6.25086700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS2
_chemical_formula_sum 'Pt1 S2'
_cell_volume 69.38329013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.66666667 0.33333333 0.80348000 1.0
S S2 1 0.33333333 0.66666667 0.19652000 1.0
| [
[
0,
0,
0
],
[
4.596295937536225e-16,
2.066956665091266,
1.2284203828400013
],
[
1.7900369985281994,
1.0334783325456327,
5.022446617160001
]
] | [
[
3.5800739970563993,
0,
1.0141524243390553e-15
],
[
-1.7900369985281996,
3.1004349976368983,
2.1921630640356286e-16
],
[
0,
0,
6.250867
]
] | [
78,
16,
16
] | [
1,
1,
1
] | -0.684797 | 1.444 | 0 | 164 | 164 | [
"Pt",
"S"
] |
mp-1215324 | mp-1215324 | ZrVCo | # generated using pymatgen
data_ZrVCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99115738
_cell_length_b 4.99115738
_cell_length_c 8.39839900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.91188734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVCo
_chemical_formula_sum 'Zr4 V4 Co4'
_cell_volume 184.87935610
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.67372800 0.32627200 0.31851000 1
Zr Zr1 1 0.33708200 0.66291800 0.19798300 1
Zr Zr2 1 0.33708200 0.66291800 0.80201700 1
Zr Zr3 1 0.67372800 0.32627200 0.68149000 1
V V4 1 0.14788500 0.85211500 0.50000000 1
V V5 1 0.34075100 0.16373100 0.00000000 1
V V6 1 0.83626900 0.65924900 0.00000000 1
V V7 1 0.83052100 0.16947900 0.00000000 1
Co Co8 1 0.00482500 0.99517500 0.25201800 1
Co Co9 1 0.00482500 0.99517500 0.74798200 1
Co Co10 1 0.65178300 0.83732800 0.50000000 1
Co Co11 1 0.16267200 0.34821700 0.50000000 1
| # generated using pymatgen
data_ZrVCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14785000
_cell_length_b 8.55255800
_cell_length_c 8.39839900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVCo
_chemical_formula_sum 'Zr8 V8 Co8'
_cell_volume 369.75871219
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.17372800 0.68149000 1.0
Zr Zr1 1 0.50000000 0.83708200 0.80201700 1.0
Zr Zr2 1 0.50000000 0.83708200 0.19798300 1.0
Zr Zr3 1 0.50000000 0.17372800 0.31851000 1.0
Zr Zr4 1 0.00000000 0.67372800 0.68149000 1.0
Zr Zr5 1 0.00000000 0.33708200 0.80201700 1.0
Zr Zr6 1 0.00000000 0.33708200 0.19798300 1.0
Zr Zr7 1 0.00000000 0.67372800 0.31851000 1.0
V V8 1 0.50000000 0.64788500 0.50000000 1.0
V V9 1 0.25224100 0.08851000 0.00000000 1.0
V V10 1 0.74775900 0.08851000 0.00000000 1.0
V V11 1 0.50000000 0.33052100 0.00000000 1.0
V V12 1 0.00000000 0.14788500 0.50000000 1.0
V V13 1 0.75224100 0.58851000 0.00000000 1.0
V V14 1 0.24775900 0.58851000 0.00000000 1.0
V V15 1 0.00000000 0.83052100 0.00000000 1.0
Co Co16 1 0.50000000 0.50482500 0.74798200 1.0
Co Co17 1 0.50000000 0.50482500 0.25201800 1.0
Co Co18 1 0.74455550 0.90722750 0.50000000 1.0
Co Co19 1 0.25544450 0.90722750 0.50000000 1.0
Co Co20 1 0.00000000 0.00482500 0.74798200 1.0
Co Co21 1 0.00000000 0.00482500 0.25201800 1.0
Co Co22 1 0.24455550 0.40722750 0.50000000 1.0
Co Co23 1 0.75544450 0.40722750 0.50000000 1.0
| [
[
0.05435897286003847,
2.971496677170703,
5.72342493451
],
[
2.5211607631523214,
1.4867098338410383,
6.735658770783
],
[
2.5211607631523214,
1.4867098338410383,
1.6627402292170004
],
[
0.05435897286003847,
2.971496677170703,
2.67497406549
],
[
3.90... | [
[
4.99115738,
0,
3.0562024547288447e-16
],
[
-2.3364264626486086,
4.410528695810036,
3.0562024547288447e-16
],
[
0,
0,
8.398399
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.220081 | 0 | 0.026944 | 38 | 38 | [
"Co",
"V",
"Zr"
] |
mp-4634 | mp-4634 | LaNi4B | # generated using pymatgen
data_LaNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09534010
_cell_length_b 5.09534010
_cell_length_c 6.99565900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000134
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi4B
_chemical_formula_sum 'La2 Ni8 B2'
_cell_volume 157.29162991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.00000000 1
Ni Ni3 1 0.66666700 0.33333300 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.29465100 1
Ni Ni5 1 0.50000000 0.50000000 0.29465100 1
Ni Ni6 1 0.00000000 0.50000000 0.29465100 1
Ni Ni7 1 0.50000000 0.00000000 0.70534900 1
Ni Ni8 1 0.50000000 0.50000000 0.70534900 1
Ni Ni9 1 0.00000000 0.50000000 0.70534900 1
B B10 1 0.66666700 0.33333300 0.50000000 1
B B11 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_LaNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09534010
_cell_length_b 5.09534010
_cell_length_c 6.99565900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi4B
_chemical_formula_sum 'La2 Ni8 B2'
_cell_volume 157.29163184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.50000000 1.0
La La1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni3 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.29465100 1.0
Ni Ni5 1 0.50000000 0.50000000 0.29465100 1.0
Ni Ni6 1 0.00000000 0.50000000 0.29465100 1.0
Ni Ni7 1 0.50000000 0.00000000 0.70534900 1.0
Ni Ni8 1 0.50000000 0.50000000 0.70534900 1.0
Ni Ni9 1 0.00000000 0.50000000 0.70534900 1.0
B B10 1 0.66666667 0.33333333 0.50000000 1.0
B B11 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
0,
0,
3.4978295
],
[
0,
0,
0
],
[
2.547669998399255,
1.470897999104415,
6.995659000000001
],
[
8.344314127957572e-16,
2.9417959982088306,
6.995659000000001
],
[
1.2738349991996274,
2.206346998656623,
4.934381079991001
],
[
8.88178... | [
[
5.095339996798508,
0,
1.443392347430174e-15
],
[
-2.547669998399253,
4.412693997313246,
3.119995972016077e-16
],
[
0,
0,
6.995659
]
] | [
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.416482 | 0 | 0 | 191 | 191 | [
"La",
"Ni",
"B"
] |
mp-2404 | mp-2404 | CaAl2 | # generated using pymatgen
data_CaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66825847
_cell_length_b 5.66825847
_cell_length_c 5.66825847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAl2
_chemical_formula_sum 'Ca2 Al4'
_cell_volume 128.77570572
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.25000000 0.25000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62500000 0.12500000 0.62500000 1
Al Al3 1 0.62500000 0.62500000 0.12500000 1
Al Al4 1 0.12500000 0.62500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
| # generated using pymatgen
data_CaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01612800
_cell_length_b 8.01612800
_cell_length_c 8.01612800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAl2
_chemical_formula_sum 'Ca8 Al16'
_cell_volume 515.10282353
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca4 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.37500000 0.37500000 0.12500000 1.0
Al Al9 1 0.12500000 0.87500000 0.87500000 1.0
Al Al10 1 0.37500000 0.62500000 0.87500000 1.0
Al Al11 1 0.12500000 0.12500000 0.12500000 1.0
Al Al12 1 0.37500000 0.87500000 0.62500000 1.0
Al Al13 1 0.12500000 0.37500000 0.37500000 1.0
Al Al14 1 0.37500000 0.12500000 0.37500000 1.0
Al Al15 1 0.12500000 0.62500000 0.62500000 1.0
Al Al16 1 0.87500000 0.37500000 0.62500000 1.0
Al Al17 1 0.62500000 0.87500000 0.37500000 1.0
Al Al18 1 0.87500000 0.62500000 0.37500000 1.0
Al Al19 1 0.62500000 0.12500000 0.62500000 1.0
Al Al20 1 0.87500000 0.87500000 0.12500000 1.0
Al Al21 1 0.62500000 0.37500000 0.87500000 1.0
Al Al22 1 0.87500000 0.12500000 0.87500000 1.0
Al Al23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.908855830236314,
3.4710852454272176,
8.502387704999999
],
[
0,
0,
0
],
[
2.454427915118156,
1.735542622713609,
4.251193852499999
],
[
3.2725705534908758,
4.049599452998421,
5.66825847
],
[
2.454427915118157,
1.735542622713609,
7.0853230... | [
[
4.9088558302363134,
0,
2.8341292350000002
],
[
1.6362852767454379,
4.628113660569623,
2.834129235
],
[
0,
0,
5.668258469999999
]
] | [
20,
20,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.327868 | 0 | 0 | 227 | 227 | [
"Ca",
"Al"
] |
mp-1217569 | mp-1217569 | TbAlCu | # generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37972204
_cell_length_b 5.37972204
_cell_length_c 5.37972204
_cell_angle_alpha 119.19488770
_cell_angle_beta 119.10818318
_cell_angle_gamma 91.47599137
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu
_chemical_formula_sum 'Tb2 Al2 Cu2'
_cell_volume 111.46602186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.12401200 0.87401200 0.25000000 1
Tb Tb1 1 0.87598800 0.12598800 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TbAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44505600
_cell_length_b 5.45207600
_cell_length_c 7.50945200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu
_chemical_formula_sum 'Tb4 Al4 Cu4'
_cell_volume 222.93204376
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.25000000 0.87401200 1.0
Tb Tb1 1 0.50000000 0.25000000 0.62598800 1.0
Tb Tb2 1 0.50000000 0.75000000 0.37401200 1.0
Tb Tb3 1 0.00000000 0.75000000 0.12598800 1.0
Al Al4 1 0.25000000 0.25000000 0.25000000 1.0
Al Al5 1 0.25000000 0.75000000 0.75000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
1.6032230683119448,
2.7530787669609853,
2.647373774408976
],
[
0.017809979791539372,
1.6588215922644554,
-0.030353272982872118
],
[
-0.7271231012869084,
4.411900359225441,
3.929085669247364
],
[
1.3707209612849195e-17,
3.7306360339574746e-17,
2.68986102
... | [
[
4.696312298780785,
0,
-2.6241303356425196
],
[
-3.075279250677301,
4.411900359225441,
-0.13857120293137615
],
[
0,
0,
5.37972204
]
] | [
65,
65,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.380212 | 0 | 0.066245 | 74 | 74 | [
"Al",
"Cu",
"Tb"
] |
mp-631316 | mp-631316 | Li2GaSb | # generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76677510
_cell_length_b 4.76677510
_cell_length_c 4.76677510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaSb
_chemical_formula_sum 'Li2 Ga1 Sb1'
_cell_volume 76.58769327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74123800
_cell_length_b 6.74123800
_cell_length_c 6.74123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaSb
_chemical_formula_sum 'Li8 Ga4 Sb4'
_cell_volume 306.35077244
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.128148330727108,
2.9190416784010647,
7.150162650000001
],
[
1.376049443575703,
0.9730138928003549,
2.38338755
],
[
0,
0,
0
],
[
2.752098887151406,
1.9460277856007102,
4.7667751
]
] | [
[
4.128148330727108,
0,
2.3833875500000006
],
[
1.376049443575703,
3.8920555712014195,
2.3833875500000006
],
[
0,
0,
4.7667751
]
] | [
3,
3,
31,
51
] | [
1,
1,
1
] | -0.449149 | 0.109 | 0.054473 | 225 | 225 | [
"Li",
"Ga",
"Sb"
] |
mp-30037 | mp-30037 | AgIO4 | # generated using pymatgen
data_AgIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18613055
_cell_length_b 7.18613055
_cell_length_c 7.18613055
_cell_angle_alpha 135.43444253
_cell_angle_beta 135.43444253
_cell_angle_gamma 64.85591845
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgIO4
_chemical_formula_sum 'Ag2 I2 O8'
_cell_volume 180.13921878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
I I2 1 0.75000000 0.25000000 0.50000000 1
I I3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.93394700 0.31949100 0.09049200 1
O O5 1 0.06949100 0.47899900 0.88554300 1
O O6 1 0.59345600 0.18394700 0.11445700 1
O O7 1 0.22899900 0.84345600 0.90950800 1
O O8 1 0.52100100 0.40654400 0.59049200 1
O O9 1 0.15654400 0.06605300 0.38554300 1
O O10 1 0.68050900 0.77100100 0.61445700 1
O O11 1 0.81605300 0.93050900 0.40950800 1
| # generated using pymatgen
data_AgIO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44964600
_cell_length_b 5.44964600
_cell_length_c 12.13114200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgIO4
_chemical_formula_sum 'Ag4 I4 O16'
_cell_volume 360.27843714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
I I4 1 0.50000000 0.50000000 0.50000000 1.0
I I5 1 0.00000000 0.50000000 0.25000000 1.0
I I6 1 0.00000000 0.00000000 0.00000000 1.0
I I7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.85247400 0.26198200 0.33147300 1.0
O O9 1 0.73801800 0.35247400 0.58147300 1.0
O O10 1 0.26198200 0.64752600 0.58147300 1.0
O O11 1 0.14752600 0.73801800 0.33147300 1.0
O O12 1 0.35247400 0.26198200 0.41852700 1.0
O O13 1 0.73801800 0.85247400 0.66852700 1.0
O O14 1 0.26198200 0.14752600 0.66852700 1.0
O O15 1 0.64752600 0.73801800 0.41852700 1.0
O O16 1 0.35247400 0.76198200 0.83147300 1.0
O O17 1 0.23801800 0.85247400 0.08147300 1.0
O O18 1 0.76198200 0.14752600 0.08147300 1.0
O O19 1 0.64752600 0.23801800 0.83147300 1.0
O O20 1 0.85247400 0.76198200 0.91852700 1.0
O O21 1 0.23801800 0.35247400 0.16852700 1.0
O O22 1 0.76198200 0.64752600 0.16852700 1.0
O O23 1 0.14752600 0.23801800 0.91852700 1.0
| [
[
2.097962748598819,
2.485542450274922,
-2.0663861653689515
],
[
0.6256007449759735,
3.728313675412384,
1.5266791096340877
],
[
3.570324752221665,
1.2427712251374612,
1.5266791096280077
],
[
0,
0,
0
],
[
3.9953971501487158,
4.192886414793269,
... | [
[
5.04268675584451,
0,
-2.066386165375032
],
[
-0.8467612586468721,
4.971084900549845,
-2.0663861653628715
],
[
0,
0,
7.186130549999999
]
] | [
47,
47,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.546413 | 0.1522 | 0.06141 | 88 | 88 | [
"Ag",
"I",
"O"
] |
mp-1223426 | mp-1223426 | La2Sn4Ir | # generated using pymatgen
data_La2Sn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69123800
_cell_length_b 4.72994300
_cell_length_c 8.90441005
_cell_angle_alpha 74.59765443
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Sn4Ir
_chemical_formula_sum 'La2 Sn4 Ir1'
_cell_volume 190.48625344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.89735400 0.20529200 1
La La1 1 0.75000000 0.10249400 0.79501100 1
Sn Sn2 1 0.25000000 0.54029400 0.91941200 1
Sn Sn3 1 0.75000000 0.42674200 0.14651700 1
Sn Sn4 1 0.25000000 0.26189400 0.47621100 1
Sn Sn5 1 0.75000000 0.76363200 0.47273600 1
Ir Ir6 1 0.25000000 0.69159000 0.61682000 1
| # generated using pymatgen
data_La2Sn4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72994300
_cell_length_b 17.16920799
_cell_length_c 4.69123800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Sn4Ir
_chemical_formula_sum 'La4 Sn8 Ir2'
_cell_volume 380.97250673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.39735400 0.00000000 1.0
La La1 1 0.00000000 0.10249450 0.50000000 1.0
La La2 1 0.00000000 0.89735400 0.00000000 1.0
La La3 1 0.50000000 0.60249450 0.50000000 1.0
Sn Sn4 1 0.50000000 0.04029400 0.00000000 1.0
Sn Sn5 1 0.00000000 0.42674150 0.50000000 1.0
Sn Sn6 1 0.00000000 0.26189450 0.00000000 1.0
Sn Sn7 1 0.50000000 0.26363200 0.50000000 1.0
Sn Sn8 1 0.00000000 0.54029400 0.00000000 1.0
Sn Sn9 1 0.50000000 0.92674150 0.50000000 1.0
Sn Sn10 1 0.50000000 0.76189450 0.00000000 1.0
Sn Sn11 1 0.00000000 0.76363200 0.50000000 1.0
Ir Ir12 1 0.50000000 0.19159000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.69159000 0.00000000 1.0
| [
[
1.1728095,
0.4680724340290129,
1.6990549034429547
],
[
3.5184284999999997,
4.0926811556535,
5.951611736870444
],
[
1.1728094999999998,
2.0962892500218366,
7.609314863142713
],
[
3.5184285,
2.6140983132225113,
0.5844899374251875
],
[
1.17280949999... | [
[
4.691238,
0,
2.872554800369216e-16
],
[
-2.792234515240444e-16,
4.560065019864513,
-1.2562514867083932
],
[
0,
0,
8.904409784831481
]
] | [
57,
57,
50,
50,
50,
50,
77
] | [
1,
1,
1
] | -0.660178 | 0 | 0.038418 | 38 | 38 | [
"Ir",
"La",
"Sn"
] |
mp-8147 | mp-8147 | K2As2Pd | # generated using pymatgen
data_K2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01711095
_cell_length_b 8.01711095
_cell_length_c 6.09401300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.56186211
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2As2Pd
_chemical_formula_sum 'K4 As4 Pd2'
_cell_volume 293.07582852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.57848900 0.42151100 0.75000000 1
K K1 1 0.42151100 0.57848900 0.25000000 1
K K2 1 0.20589100 0.79410900 0.75000000 1
K K3 1 0.79410900 0.20589100 0.25000000 1
As As4 1 0.92572000 0.70348400 0.25000000 1
As As5 1 0.07428000 0.29651600 0.75000000 1
As As6 1 0.70348400 0.92572000 0.75000000 1
As As7 1 0.29651600 0.07428000 0.25000000 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_K2As2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57766400
_cell_length_b 14.62294800
_cell_length_c 6.09401300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2As2Pd
_chemical_formula_sum 'K8 As8 Pd4'
_cell_volume 586.15165708
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.42151100 0.25000000 1.0
K K1 1 0.50000000 0.07848900 0.75000000 1.0
K K2 1 0.50000000 0.29410900 0.25000000 1.0
K K3 1 0.00000000 0.20589100 0.75000000 1.0
K K4 1 0.50000000 0.92151100 0.25000000 1.0
K K5 1 0.00000000 0.57848900 0.75000000 1.0
K K6 1 0.00000000 0.79410900 0.25000000 1.0
K K7 1 0.50000000 0.70589100 0.75000000 1.0
As As8 1 0.68539800 0.38888200 0.75000000 1.0
As As9 1 0.81460200 0.11111800 0.25000000 1.0
As As10 1 0.18539800 0.11111800 0.25000000 1.0
As As11 1 0.31460200 0.38888200 0.75000000 1.0
As As12 1 0.18539800 0.88888200 0.75000000 1.0
As As13 1 0.31460200 0.61111800 0.25000000 1.0
As As14 1 0.68539800 0.61111800 0.25000000 1.0
As As15 1 0.81460200 0.88888200 0.75000000 1.0
Pd Pd16 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd17 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd18 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd19 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.523503250000001,
2.5285272820151783,
5.621224033991862
],
[
4.570509750000001,
3.4701946541031634,
-0.3024456857484886
],
[
1.5235032500000019,
4.763639077969,
2.5730387647387474
],
[
4.570509750000001,
1.2350828581493412,
2.7457395835046268
],
[
... | [
[
6.094013,
0,
3.73150675720618e-16
],
[
2.296651903818915e-15,
5.998721936118342,
-2.698332601756626
],
[
0,
0,
8.01711095
]
] | [
19,
19,
19,
19,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.517254 | 0.6498 | 0 | 63 | 63 | [
"As",
"K",
"Pd"
] |
mp-755690 | mp-755690 | NbO2 | # generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31628293
_cell_length_b 5.31628293
_cell_length_c 5.31628293
_cell_angle_alpha 134.95334385
_cell_angle_beta 134.95334385
_cell_angle_gamma 65.60270125
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb2 O4'
_cell_volume 74.12801884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.75000000 0.25000000 0.50000000 1
O O2 1 0.99354800 0.49354800 0.50000000 1
O O3 1 0.75645200 0.75645200 0.00000000 1
O O4 1 0.50645200 0.00645200 0.50000000 1
O O5 1 0.24354800 0.24354800 0.00000000 1
| # generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07290600
_cell_length_b 4.07290600
_cell_length_c 8.93724400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb4 O8'
_cell_volume 148.25603743
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.00000000 0.75000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.25000000 1.0
O O4 1 0.50000000 0.00000000 0.50645200 1.0
O O5 1 0.50000000 0.50000000 0.74354800 1.0
O O6 1 0.50000000 0.00000000 0.99354800 1.0
O O7 1 0.00000000 0.00000000 0.75645200 1.0
O O8 1 0.00000000 0.50000000 0.00645200 1.0
O O9 1 0.00000000 0.00000000 0.24354800 1.0
O O10 1 0.00000000 0.50000000 0.49354800 1.0
O O11 1 0.50000000 0.50000000 0.25645200 1.0
| [
[
0,
0,
0
],
[
2.6599331627764267,
0.9265478821757096,
1.097975886069349
],
[
3.4186469217297257,
1.8291834166082286,
2.9275656233860916
],
[
2.3565397391386536,
2.803555994270319,
0.36636203515152843
],
[
1.9012194038231285,
0.0239123477431908... | [
[
3.7622395765068783,
0,
-1.5601655790954374
],
[
-0.6469860784149264,
3.7061915287028384,
-1.5601655784362918
],
[
0,
0,
5.31628293
]
] | [
41,
41,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858448 | 0 | 0.03918 | 141 | 141 | [
"Nb",
"O"
] |
mp-1006059 | mp-1006059 | Tl3Bi | # generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45811024
_cell_length_b 7.45811024
_cell_length_c 5.38916700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Bi
_chemical_formula_sum 'Tl6 Bi2'
_cell_volume 259.60309211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.16978100 0.33956200 0.25000000 1
Tl Tl1 1 0.66043800 0.83021900 0.25000000 1
Tl Tl2 1 0.16978100 0.83021900 0.25000000 1
Tl Tl3 1 0.83021900 0.66043800 0.75000000 1
Tl Tl4 1 0.33956200 0.16978100 0.75000000 1
Tl Tl5 1 0.83021900 0.16978100 0.75000000 1
Bi Bi6 1 0.33333300 0.66666700 0.75000000 1
Bi Bi7 1 0.66666700 0.33333300 0.25000000 1
| # generated using pymatgen
data_Tl3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45811024
_cell_length_b 7.45811024
_cell_length_c 5.38916700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Bi
_chemical_formula_sum 'Tl6 Bi2'
_cell_volume 259.60309773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.16978100 0.33956200 0.25000000 1.0
Tl Tl1 1 0.66043800 0.83021900 0.25000000 1.0
Tl Tl2 1 0.16978100 0.83021900 0.25000000 1.0
Tl Tl3 1 0.83021900 0.66043800 0.75000000 1.0
Tl Tl4 1 0.33956200 0.16978100 0.75000000 1.0
Tl Tl5 1 0.83021900 0.16978100 0.75000000 1.0
Bi Bi6 1 0.33333333 0.66666667 0.75000000 1.0
Bi Bi7 1 0.66666667 0.33333333 0.25000000 1.0
| [
[
4.041875250000001,
5.3623121209934155,
-1.8296867996030315
],
[
4.04187525,
2.193201346185484,
8.115060074778536e-8
],
[
4.041875250000001,
5.3623121209934155,
1.8296871964246497
],
[
1.3472917500000003,
1.0966006730927416,
5.55874215858914
],
[
... | [
[
5.389167,
0,
3.2999130583102717e-16
],
[
2.4728391352537067e-15,
6.4589127940861575,
-3.7290548810138913
],
[
0,
0,
7.458110240000001
]
] | [
81,
81,
81,
81,
81,
81,
83,
83
] | [
1,
1,
1
] | -0.035905 | 0 | 0 | 194 | 194 | [
"Bi",
"Tl"
] |
mp-28542 | mp-28542 | Na3ErCl6 | # generated using pymatgen
data_Na3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30309900
_cell_length_b 6.91041900
_cell_length_c 12.30907277
_cell_angle_alpha 56.43279170
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ErCl6
_chemical_formula_sum 'Na6 Er2 Cl12'
_cell_volume 517.61384423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Na Na2 1 0.92465600 0.71832700 0.75804400 1
Na Na3 1 0.42465600 0.28167300 0.74195600 1
Na Na4 1 0.07534400 0.28167300 0.24195600 1
Na Na5 1 0.57534400 0.71832700 0.25804400 1
Er Er6 1 0.00000000 0.00000000 0.00000000 1
Er Er7 1 0.50000000 0.00000000 0.50000000 1
Cl Cl8 1 0.06436900 0.09971700 0.76310500 1
Cl Cl9 1 0.19697000 0.75370200 0.57832000 1
Cl Cl10 1 0.93563100 0.90028300 0.23689500 1
Cl Cl11 1 0.56436900 0.90028300 0.73689500 1
Cl Cl12 1 0.67809800 0.62319000 0.56494500 1
Cl Cl13 1 0.43563100 0.09971700 0.26310500 1
Cl Cl14 1 0.17809800 0.37681000 0.93505500 1
Cl Cl15 1 0.80303000 0.24629800 0.42168000 1
Cl Cl16 1 0.82190200 0.62319000 0.06494500 1
Cl Cl17 1 0.32190200 0.37681000 0.43505500 1
Cl Cl18 1 0.30303000 0.75370200 0.07832000 1
Cl Cl19 1 0.69697000 0.24629800 0.92168000 1
| # generated using pymatgen
data_Na3ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91041900
_cell_length_b 7.30309900
_cell_length_c 12.30907277
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.56720830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ErCl6
_chemical_formula_sum 'Na6 Er2 Cl12'
_cell_volume 517.61384417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.28167300 0.07534400 0.75804400 1.0
Na Na3 1 0.71832700 0.57534400 0.74195600 1.0
Na Na4 1 0.71832700 0.92465600 0.24195600 1.0
Na Na5 1 0.28167300 0.42465600 0.25804400 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Er Er7 1 0.00000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.90028300 0.93563100 0.76310500 1.0
Cl Cl9 1 0.24629800 0.80303000 0.57832000 1.0
Cl Cl10 1 0.09971700 0.06436900 0.23689500 1.0
Cl Cl11 1 0.09971700 0.43563100 0.73689500 1.0
Cl Cl12 1 0.37681000 0.32190200 0.56494500 1.0
Cl Cl13 1 0.90028300 0.56436900 0.26310500 1.0
Cl Cl14 1 0.62319000 0.82190200 0.93505500 1.0
Cl Cl15 1 0.75370200 0.19697000 0.42168000 1.0
Cl Cl16 1 0.37681000 0.17809800 0.06494500 1.0
Cl Cl17 1 0.62319000 0.67809800 0.43505500 1.0
Cl Cl18 1 0.24629800 0.69697000 0.07832000 1.0
Cl Cl19 1 0.75370200 0.30303000 0.92168000 1.0
| [
[
-4.471858407103118e-16,
7.303099,
5.128458934120943
],
[
3.45502999427279,
3.6515495,
10.221698164018179
],
[
3.618307801742133,
0.5502446910560005,
2.444838702722426
],
[
6.746782181076238,
4.201794191056,
2.5779611187274076
],
[
3.2917521868034... | [
[
6.910059988545583,
0,
-0.07043940844740504
],
[
-4.471858407103118e-16,
7.303099,
4.471858407103118e-16
],
[
0,
0,
10.256917868241882
]
] | [
11,
11,
11,
11,
11,
11,
68,
68,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.366378 | 5.5044 | 0 | 14 | 14 | [
"Cl",
"Er",
"Na"
] |
mp-27961 | mp-27961 | Zr3(Cu2Si3)2 | # generated using pymatgen
data_Zr3(Cu2Si3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.40049638
_cell_length_b 14.40049638
_cell_length_c 14.40049638
_cell_angle_alpha 165.08601957
_cell_angle_beta 165.08601957
_cell_angle_gamma 21.15196982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3(Cu2Si3)2
_chemical_formula_sum 'Zr3 Cu4 Si6'
_cell_volume 197.77879041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.67495200 0.67495200 0.00000000 1
Zr Zr2 1 0.32504800 0.32504800 0.00000000 1
Cu Cu3 1 0.90983600 0.40983600 0.50000000 1
Cu Cu4 1 0.40983600 0.90983600 0.50000000 1
Cu Cu5 1 0.09016400 0.59016400 0.50000000 1
Cu Cu6 1 0.59016400 0.09016400 0.50000000 1
Si Si7 1 0.75000000 0.25000000 0.50000000 1
Si Si8 1 0.25000000 0.75000000 0.50000000 1
Si Si9 1 0.54065900 0.54065900 0.00000000 1
Si Si10 1 0.45934100 0.45934100 0.00000000 1
Si Si11 1 0.14582100 0.14582100 0.00000000 1
Si Si12 1 0.85417900 0.85417900 0.00000000 1
| # generated using pymatgen
data_Zr3(Cu2Si3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73784800
_cell_length_b 3.73784800
_cell_length_c 28.31173200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3(Cu2Si3)2
_chemical_formula_sum 'Zr6 Cu8 Si12'
_cell_volume 395.55758064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.82504800 1.0
Zr Zr2 1 0.00000000 0.00000000 0.67495200 1.0
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.32504800 1.0
Zr Zr5 1 0.50000000 0.50000000 0.17495200 1.0
Cu Cu6 1 0.50000000 0.00000000 0.59016400 1.0
Cu Cu7 1 0.00000000 0.50000000 0.59016400 1.0
Cu Cu8 1 0.00000000 0.50000000 0.90983600 1.0
Cu Cu9 1 0.50000000 0.00000000 0.90983600 1.0
Cu Cu10 1 0.00000000 0.50000000 0.09016400 1.0
Cu Cu11 1 0.50000000 0.00000000 0.09016400 1.0
Cu Cu12 1 0.50000000 0.00000000 0.40983600 1.0
Cu Cu13 1 0.00000000 0.50000000 0.40983600 1.0
Si Si14 1 0.50000000 0.00000000 0.75000000 1.0
Si Si15 1 0.00000000 0.50000000 0.75000000 1.0
Si Si16 1 0.50000000 0.50000000 0.95934100 1.0
Si Si17 1 0.00000000 0.00000000 0.54065900 1.0
Si Si18 1 0.00000000 0.00000000 0.85417900 1.0
Si Si19 1 0.50000000 0.50000000 0.64582100 1.0
Si Si20 1 0.00000000 0.50000000 0.25000000 1.0
Si Si21 1 0.50000000 0.00000000 0.25000000 1.0
Si Si22 1 0.00000000 0.00000000 0.45934100 1.0
Si Si23 1 0.50000000 0.50000000 0.04065900 1.0
Si Si24 1 0.50000000 0.50000000 0.35417900 1.0
Si Si25 1 0.00000000 0.00000000 0.14582100 1.0
| [
[
0,
0,
0
],
[
2.4586749972770554,
2.501163856883158,
4.383946008230255
],
[
1.184065519496071,
1.204527595076623,
9.046340227763556
],
[
3.346043895370075,
1.5187257619053893,
11.163504088203531
],
[
1.4611787678809502,
3.3715714878852796,
... | [
[
3.7062353858756873,
0,
-0.4851050720098191
],
[
-0.06349486910256145,
3.7056914519597823,
-0.4851050719963705
],
[
0,
0,
14.40049638
]
] | [
40,
40,
40,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.49015 | 0 | 0 | 139 | 139 | [
"Cu",
"Si",
"Zr"
] |
mp-864983 | mp-864983 | MnVRu2 | # generated using pymatgen
data_MnVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25779116
_cell_length_b 4.25779116
_cell_length_c 4.25779116
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVRu2
_chemical_formula_sum 'Mn1 V1 Ru2'
_cell_volume 54.58057029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_MnVRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02142600
_cell_length_b 6.02142600
_cell_length_c 6.02142600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVRu2
_chemical_formula_sum 'Mn4 V4 Ru8'
_cell_volume 218.32228162
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 0.00000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.4582368723792087,
1.7382359622221497,
4.257791160000001
],
[
0,
0,
0
],
[
3.6873553085688133,
2.607353943333223,
6.386686740000001
],
[
1.2291184361896048,
0.8691179811110749,
2.128895580000002
]
] | [
[
3.6873553085688133,
0,
2.1288955800000005
],
[
1.2291184361896046,
3.4764719244442963,
2.1288955800000005
],
[
0,
0,
4.25779116
]
] | [
25,
23,
44,
44
] | [
1,
1,
1
] | -0.164888 | 0 | 0 | 225 | 225 | [
"Mn",
"V",
"Ru"
] |
mp-996161 | mp-996161 | Nb3AlC2 | # generated using pymatgen
data_Nb3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13051790
_cell_length_b 3.13051790
_cell_length_c 19.24987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3AlC2
_chemical_formula_sum 'Nb6 Al2 C4'
_cell_volume 163.37702466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666700 0.33333300 0.36620400 1
Nb Nb1 1 0.33333300 0.66666700 0.86620400 1
Nb Nb2 1 0.33333300 0.66666700 0.63379600 1
Nb Nb3 1 0.66666700 0.33333300 0.13379600 1
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
Al Al6 1 0.00000000 0.00000000 0.75000000 1
Al Al7 1 0.00000000 0.00000000 0.25000000 1
C C8 1 0.33333300 0.66666700 0.43078100 1
C C9 1 0.66666700 0.33333300 0.93078100 1
C C10 1 0.33333300 0.66666700 0.06921900 1
C C11 1 0.66666700 0.33333300 0.56921900 1
| # generated using pymatgen
data_Nb3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13051790
_cell_length_b 3.13051790
_cell_length_c 19.24987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3AlC2
_chemical_formula_sum 'Nb6 Al2 C4'
_cell_volume 163.37702115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.66666667 0.33333333 0.36620400 1.0
Nb Nb1 1 0.33333333 0.66666667 0.86620400 1.0
Nb Nb2 1 0.33333333 0.66666667 0.63379600 1.0
Nb Nb3 1 0.66666667 0.33333333 0.13379600 1.0
Nb Nb4 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.00000000 0.00000000 0.75000000 1.0
Al Al7 1 0.00000000 0.00000000 0.25000000 1.0
C C8 1 0.33333333 0.66666667 0.43078100 1.0
C C9 1 0.66666667 0.33333333 0.93078100 1.0
C C10 1 0.33333333 0.66666667 0.06921900 1.0
C C11 1 0.66666667 0.33333333 0.56921900 1.0
| [
[
1.0619216619499614e-16,
1.8074053331446969,
12.200495043092001
],
[
1.5652589996836492,
0.9037026665723484,
2.5755565430920035
],
[
1.5652589996836492,
0.9037026665723484,
7.049381956908
],
[
1.0619216619499614e-16,
1.8074053331446969,
16.674320456908003... | [
[
3.130517999367298,
0,
8.86803574760128e-16
],
[
-1.5652589996836488,
2.711107999717045,
1.916889362954247e-16
],
[
0,
0,
19.249877
]
] | [
41,
41,
41,
41,
41,
41,
13,
13,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.522149 | 0 | 0 | 194 | 194 | [
"Nb",
"Al",
"C"
] |
mp-1226602 | mp-1226602 | CeCuGe | # generated using pymatgen
data_CeCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20148324
_cell_length_b 4.20148324
_cell_length_c 4.04306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998803
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuGe
_chemical_formula_sum 'Ce1 Cu1 Ge1'
_cell_volume 61.80828288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_CeCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20148324
_cell_length_b 4.20148324
_cell_length_c 4.04306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuGe
_chemical_formula_sum 'Ce1 Cu1 Ge1'
_cell_volume 61.80827543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
4.043065000000001,
2.4257277721952155,
-5.067730972790143e-7
],
[
2.0215325,
1.2128638860976078,
2.100741366613452
],
[
2.0215325,
0,
1.2378316527486735e-16
]
] | [
[
4.043065,
0,
2.475663305497347e-16
],
[
1.3930598131116605e-15,
3.638591658292823,
-2.1007423801596454
],
[
0,
0,
4.20148324
]
] | [
58,
29,
32
] | [
1,
1,
1
] | -0.571458 | 0 | 0.012361 | 187 | 187 | [
"Ce",
"Cu",
"Ge"
] |
mp-1189056 | mp-1189056 | MgCu2GeS4 | # generated using pymatgen
data_MgCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27232500
_cell_length_b 6.54621700
_cell_length_c 7.66311200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2GeS4
_chemical_formula_sum 'Mg2 Cu4 Ge2 S8'
_cell_volume 314.64738289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99741600 0.66019500 0.50000000 1
Mg Mg1 1 0.49741600 0.33980500 0.00000000 1
Cu Cu2 1 0.00487400 0.17555400 0.75138900 1
Cu Cu3 1 0.00487400 0.17555400 0.24861100 1
Cu Cu4 1 0.50487400 0.82444600 0.74861100 1
Cu Cu5 1 0.50487400 0.82444600 0.25138900 1
Ge Ge6 1 0.49879200 0.32446100 0.50000000 1
Ge Ge7 1 0.99879200 0.67553900 0.00000000 1
S S8 1 0.37102100 0.15641000 0.73656100 1
S S9 1 0.37102100 0.15641000 0.26343900 1
S S10 1 0.87102100 0.84359000 0.76343900 1
S S11 1 0.87102100 0.84359000 0.23656100 1
S S12 1 0.86042900 0.30973100 0.50000000 1
S S13 1 0.36042900 0.69026900 0.00000000 1
S S14 1 0.39149300 0.65498600 0.50000000 1
S S15 1 0.89149300 0.34501400 0.00000000 1
| # generated using pymatgen
data_MgCu2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27232500
_cell_length_b 6.54621700
_cell_length_c 7.66311200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2GeS4
_chemical_formula_sum 'Mg2 Cu4 Ge2 S8'
_cell_volume 314.64738289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.99741600 0.66019500 0.50000000 1.0
Mg Mg1 1 0.49741600 0.33980500 0.00000000 1.0
Cu Cu2 1 0.00487400 0.17555400 0.24861100 1.0
Cu Cu3 1 0.00487400 0.17555400 0.75138900 1.0
Cu Cu4 1 0.50487400 0.82444600 0.25138900 1.0
Cu Cu5 1 0.50487400 0.82444600 0.74861100 1.0
Ge Ge6 1 0.49879200 0.32446100 0.50000000 1.0
Ge Ge7 1 0.99879200 0.67553900 0.00000000 1.0
S S8 1 0.37102100 0.15641000 0.26343900 1.0
S S9 1 0.37102100 0.15641000 0.73656100 1.0
S S10 1 0.87102100 0.84359000 0.23656100 1.0
S S11 1 0.87102100 0.84359000 0.76343900 1.0
S S12 1 0.86042900 0.30973100 0.50000000 1.0
S S13 1 0.36042900 0.69026900 0.00000000 1.0
S S14 1 0.39149300 0.65498600 0.50000000 1.0
S S15 1 0.89149300 0.34501400 0.00000000 1.0
| [
[
6.2561173122,
4.321779732315,
3.8315560000000004
],
[
3.1199548122000005,
2.2244372676850004,
3.2724963270098155e-16
],
[
0.03057131204999993,
1.149214579218,
5.757978062568
],
[
0.03057131204999993,
1.149214579218,
1.905133937432
],
[
3.16673381... | [
[
6.272325,
0,
3.840691367230961e-16
],
[
-4.0084018477869946e-16,
6.546217,
4.0084018477869946e-16
],
[
0,
0,
7.663112
]
] | [
12,
12,
29,
29,
29,
29,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.847782 | 0.7997 | 0.000227 | 31 | 31 | [
"Cu",
"Ge",
"Mg",
"S"
] |
mp-22913 | mp-22913 | CuBr | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02981286
_cell_length_b 4.02981286
_cell_length_c 4.02981286
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu1 Br1'
_cell_volume 46.27427652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.25000000 0.25000000 1
Br Br1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69901600
_cell_length_b 5.69901600
_cell_length_c 5.69901600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu4 Br4'
_cell_volume 185.09710612
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu1 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu2 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu3 1 0.25000000 0.75000000 0.25000000 1.0
Br Br4 1 0.00000000 0.00000000 0.00000000 1.0
Br Br5 1 0.00000000 0.50000000 0.50000000 1.0
Br Br6 1 0.50000000 0.00000000 0.50000000 1.0
Br Br7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.489920309257223,
2.4677463164764353,
6.04471929
],
[
0,
0,
0
]
] | [
[
3.489920309257223,
0,
2.0149064300000004
],
[
1.1633067697524075,
3.2903284219685798,
2.01490643
],
[
0,
0,
4.029812859999999
]
] | [
29,
35
] | [
1,
1,
1
] | -0.517619 | 0.4871 | 0 | 216 | 216 | [
"Cu",
"Br"
] |
mp-1101055 | mp-1101055 | TaInS2 | # generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35722103
_cell_length_b 3.35722103
_cell_length_c 16.71686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002038
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInS2
_chemical_formula_sum 'Ta2 In2 S4'
_cell_volume 163.17189324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1
In In2 1 0.00000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.34425500 1
S S5 1 0.66666700 0.33333300 0.65574500 1
S S6 1 0.66666700 0.33333300 0.84425500 1
S S7 1 0.33333300 0.66666700 0.15574500 1
| # generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35722103
_cell_length_b 3.35722103
_cell_length_c 16.71686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInS2
_chemical_formula_sum 'Ta2 In2 S4'
_cell_volume 163.17192635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1.0
In In2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.34425500 1.0
S S5 1 0.66666667 0.33333333 0.65574500 1.0
S S6 1 0.66666667 0.33333333 0.84425500 1.0
S S7 1 0.33333333 0.66666667 0.15574500 1.0
| [
[
0,
0,
12.537651749999998
],
[
0,
0,
4.17921725
],
[
0,
0,
8.3584345
],
[
0,
0,
0
],
[
1.6786099979147606,
0.9691463322128664,
10.962003262405
],
[
-4.203015711701054e-16,
1.9382926644257328,
5.754865737595
],
[
-4.... | [
[
3.3572199958295217,
0,
9.51023023716687e-16
],
[
-1.6786099979147622,
2.9074389966385987,
2.05570499420984e-16
],
[
0,
0,
16.716869
]
] | [
73,
73,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.078033 | 0 | 0.031332 | 194 | 194 | [
"In",
"S",
"Ta"
] |
mp-27947 | mp-27947 | Sn(SbTe2)2 | # generated using pymatgen
data_Sn(SbTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38321751
_cell_length_b 14.38321751
_cell_length_c 14.38321694
_cell_angle_alpha 17.53571248
_cell_angle_beta 17.53571248
_cell_angle_gamma 17.53571241
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(SbTe2)2
_chemical_formula_sum 'Sn1 Sb2 Te4'
_cell_volume 235.76205463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.42505000 0.42505000 0.42505000 1
Sb Sb2 1 0.57495000 0.57495000 0.57495000 1
Te Te3 1 0.13095200 0.13095200 0.13095200 1
Te Te4 1 0.86904800 0.86904800 0.86904800 1
Te Te5 1 0.28832500 0.28832500 0.28832500 1
Te Te6 1 0.71167500 0.71167500 0.71167500 1
| # generated using pymatgen
data_Sn(SbTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38490796
_cell_length_b 4.38490796
_cell_length_c 42.47599570
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(SbTe2)2
_chemical_formula_sum 'Sn3 Sb6 Te12'
_cell_volume 707.28616722
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn2 1 0.33333333 0.66666667 0.66666667 1.0
Sb Sb3 1 0.33333333 0.66666667 0.09171667 1.0
Sb Sb4 1 0.33333333 0.66666667 0.24161667 1.0
Sb Sb5 1 0.00000000 0.00000000 0.42505000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.57495000 1.0
Sb Sb7 1 0.66666667 0.33333333 0.75838333 1.0
Sb Sb8 1 0.66666667 0.33333333 0.90828333 1.0
Te Te9 1 0.00000000 0.00000000 0.13095200 1.0
Te Te10 1 0.66666667 0.33333333 0.20238133 1.0
Te Te11 1 0.00000000 0.00000000 0.28832500 1.0
Te Te12 1 0.66666667 0.33333333 0.04500833 1.0
Te Te13 1 0.66666667 0.33333333 0.46428533 1.0
Te Te14 1 0.33333333 0.66666667 0.53571467 1.0
Te Te15 1 0.66666667 0.33333333 0.62165833 1.0
Te Te16 1 0.33333333 0.66666667 0.37834167 1.0
Te Te17 1 0.33333333 0.66666667 0.79761867 1.0
Te Te18 1 0.00000000 0.00000000 0.86904800 1.0
Te Te19 1 0.33333333 0.66666667 0.95499167 1.0
Te Te20 1 0.00000000 0.00000000 0.71167500 1.0
| [
[
0,
0,
0
],
[
2.7411281494767263,
1.6076904752589274,
10.9938791786204
],
[
3.7078264428694125,
2.174665659922645,
4.726131973028582
],
[
0.8445035017769116,
0.49530710061429734,
8.907739741423217
],
[
5.604451090569228,
3.287049034567275,
... | [
[
4.333666214197461,
0,
0.6683971058244875
],
[
2.1152883781486786,
3.7823561351815727,
0.6683971058244875
],
[
0,
0,
14.38321694
]
] | [
50,
51,
51,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.421605 | 0.2842 | 0 | 166 | 166 | [
"Sb",
"Sn",
"Te"
] |
mp-1113020 | mp-1113020 | Cs2LiCeCl6 | # generated using pymatgen
data_Cs2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64069465
_cell_length_b 7.64069465
_cell_length_c 7.64069465
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCeCl6
_chemical_formula_sum 'Cs2 Li1 Ce1 Cl6'
_cell_volume 315.41586523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74503600 0.25496400 0.25496400 1
Cl Cl5 1 0.25496400 0.25496400 0.74503600 1
Cl Cl6 1 0.25496400 0.74503600 0.74503600 1
Cl Cl7 1 0.25496400 0.74503600 0.25496400 1
Cl Cl8 1 0.74503600 0.25496400 0.74503600 1
Cl Cl9 1 0.74503600 0.74503600 0.25496400 1
| # generated using pymatgen
data_Cs2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80557400
_cell_length_b 10.80557400
_cell_length_c 10.80557400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCeCl6
_chemical_formula_sum 'Cs8 Li4 Ce4 Cl24'
_cell_volume 1261.66346090
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25496400 0.00000000 1.0
Cl Cl17 1 0.75496400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74503600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75496400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24503600 1.0
Cl Cl21 1 0.74503600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75496400 0.50000000 1.0
Cl Cl23 1 0.75496400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24503600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25496400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74503600 1.0
Cl Cl27 1 0.74503600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25496400 0.50000000 1.0
Cl Cl29 1 0.25496400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74503600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25496400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74503600 1.0
Cl Cl33 1 0.24503600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75496400 0.00000000 1.0
Cl Cl35 1 0.25496400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24503600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75496400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24503600 1.0
Cl Cl39 1 0.24503600 0.50000000 0.00000000 1.0
| [
[
2.2056785564866166,
1.559650264409442,
3.820347325
],
[
6.617035669459849,
4.678950793228326,
11.461041974999999
],
[
4.411357112973233,
3.119300528818884,
7.640694649999999
],
[
0,
0,
0
],
[
3.330415811438723,
4.647982377578212,
5.768449... | [
[
6.617035669459851,
0,
3.8203473249999993
],
[
2.2056785564866153,
6.238601057637768,
3.820347324999999
],
[
0,
0,
7.6406946499999995
]
] | [
55,
55,
3,
58,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.458398 | 0.4804 | 0 | 225 | 225 | [
"Ce",
"Cl",
"Cs",
"Li"
] |
mp-10953 | mp-10953 | Sc2CdS4 | # generated using pymatgen
data_Sc2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65972431
_cell_length_b 7.65972431
_cell_length_c 7.65972431
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdS4
_chemical_formula_sum 'Sc4 Cd2 S8'
_cell_volume 317.77843211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.12500000 0.12500000 0.62500000 1
Sc Sc1 1 0.12500000 0.62500000 0.12500000 1
Sc Sc2 1 0.62500000 0.12500000 0.12500000 1
Sc Sc3 1 0.12500000 0.12500000 0.12500000 1
Cd Cd4 1 0.50000000 0.50000000 0.50000000 1
Cd Cd5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.36422700 0.36422700 0.36422700 1
S S7 1 0.34268000 0.88577300 0.88577300 1
S S8 1 0.88577300 0.88577300 0.34268000 1
S S9 1 0.88577300 0.34268000 0.88577300 1
S S10 1 0.36422700 0.36422700 0.90732000 1
S S11 1 0.36422700 0.90732000 0.36422700 1
S S12 1 0.88577300 0.88577300 0.88577300 1
S S13 1 0.90732000 0.36422700 0.36422700 1
| # generated using pymatgen
data_Sc2CdS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83248600
_cell_length_b 10.83248600
_cell_length_c 10.83248600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CdS4
_chemical_formula_sum 'Sc16 Cd8 S32'
_cell_volume 1271.11372957
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.12500000 0.37500000 0.87500000 1.0
Sc Sc1 1 0.37500000 0.37500000 0.62500000 1.0
Sc Sc2 1 0.37500000 0.12500000 0.87500000 1.0
Sc Sc3 1 0.12500000 0.12500000 0.62500000 1.0
Sc Sc4 1 0.12500000 0.87500000 0.37500000 1.0
Sc Sc5 1 0.37500000 0.87500000 0.12500000 1.0
Sc Sc6 1 0.37500000 0.62500000 0.37500000 1.0
Sc Sc7 1 0.12500000 0.62500000 0.12500000 1.0
Sc Sc8 1 0.62500000 0.37500000 0.37500000 1.0
Sc Sc9 1 0.87500000 0.37500000 0.12500000 1.0
Sc Sc10 1 0.87500000 0.12500000 0.37500000 1.0
Sc Sc11 1 0.62500000 0.12500000 0.12500000 1.0
Sc Sc12 1 0.62500000 0.87500000 0.87500000 1.0
Sc Sc13 1 0.87500000 0.87500000 0.62500000 1.0
Sc Sc14 1 0.87500000 0.62500000 0.87500000 1.0
Sc Sc15 1 0.62500000 0.62500000 0.62500000 1.0
Cd Cd16 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd17 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd18 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd19 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd20 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd21 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd22 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd23 1 0.75000000 0.75000000 0.25000000 1.0
S S24 1 0.36422700 0.36422700 0.86422700 1.0
S S25 1 0.11422700 0.38577300 0.11422700 1.0
S S26 1 0.38577300 0.11422700 0.11422700 1.0
S S27 1 0.11422700 0.11422700 0.38577300 1.0
S S28 1 0.36422700 0.63577300 0.13577300 1.0
S S29 1 0.13577300 0.13577300 0.86422700 1.0
S S30 1 0.38577300 0.38577300 0.38577300 1.0
S S31 1 0.13577300 0.86422700 0.13577300 1.0
S S32 1 0.36422700 0.86422700 0.36422700 1.0
S S33 1 0.11422700 0.88577300 0.61422700 1.0
S S34 1 0.38577300 0.61422700 0.61422700 1.0
S S35 1 0.11422700 0.61422700 0.88577300 1.0
S S36 1 0.36422700 0.13577300 0.63577300 1.0
S S37 1 0.13577300 0.63577300 0.36422700 1.0
S S38 1 0.38577300 0.88577300 0.88577300 1.0
S S39 1 0.13577300 0.36422700 0.63577300 1.0
S S40 1 0.86422700 0.36422700 0.36422700 1.0
S S41 1 0.61422700 0.38577300 0.61422700 1.0
S S42 1 0.88577300 0.11422700 0.61422700 1.0
S S43 1 0.61422700 0.11422700 0.88577300 1.0
S S44 1 0.86422700 0.63577300 0.63577300 1.0
S S45 1 0.63577300 0.13577300 0.36422700 1.0
S S46 1 0.88577300 0.38577300 0.88577300 1.0
S S47 1 0.63577300 0.86422700 0.63577300 1.0
S S48 1 0.86422700 0.86422700 0.86422700 1.0
S S49 1 0.61422700 0.88577300 0.11422700 1.0
S S50 1 0.88577300 0.61422700 0.11422700 1.0
S S51 1 0.61422700 0.61422700 0.38577300 1.0
S S52 1 0.86422700 0.13577300 0.13577300 1.0
S S53 1 0.63577300 0.63577300 0.86422700 1.0
S S54 1 0.88577300 0.88577300 0.38577300 1.0
S S55 1 0.63577300 0.36422700 0.13577300 1.0
| [
[
6.633515838445229,
2.345302016236495,
11.489586465
],
[
7.739101811519433,
5.472371371218487,
13.404517542499999
],
[
7.739101811519433,
5.472371371218487,
9.5746553875
],
[
4.4223438922968175,
5.472371371218487,
11.489586464999999
],
[
4.4223438... | [
[
6.63351583844523,
0,
3.8298621550000007
],
[
2.2111719461484083,
6.254138709963985,
3.8298621550000003
],
[
0,
0,
7.659724309999999
]
] | [
21,
21,
21,
21,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.843948 | 1.1854 | 0 | 227 | 227 | [
"Sc",
"Cd",
"S"
] |
mp-1209867 | mp-1209867 | NiMo2P | # generated using pymatgen
data_NiMo2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08648595
_cell_length_b 7.08648595
_cell_length_c 4.78868516
_cell_angle_alpha 71.45112814
_cell_angle_beta 71.45112814
_cell_angle_gamma 73.66893321
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMo2P
_chemical_formula_sum 'Ni4 Mo8 P4'
_cell_volume 211.76564085
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.98762600 0.68666000 0.90957500 1
Ni Ni1 1 0.68666000 0.98762600 0.90957500 1
Ni Ni2 1 0.31334000 0.01237400 0.09042500 1
Ni Ni3 1 0.01237400 0.31334000 0.09042500 1
Mo Mo4 1 0.36390500 0.36390500 0.12838300 1
Mo Mo5 1 0.07735300 0.07735300 0.64485500 1
Mo Mo6 1 0.34133500 0.65866500 0.50000000 1
Mo Mo7 1 0.65866500 0.34133500 0.50000000 1
Mo Mo8 1 0.63609500 0.63609500 0.87161700 1
Mo Mo9 1 0.00000000 0.50000000 0.50000000 1
Mo Mo10 1 0.50000000 0.00000000 0.50000000 1
Mo Mo11 1 0.92264700 0.92264700 0.35514500 1
P P12 1 0.69922300 0.69922300 0.30059400 1
P P13 1 0.30077700 0.30077700 0.69940600 1
P P14 1 0.24733200 0.75266800 0.00000000 1
P P15 1 0.75266800 0.24733200 0.00000000 1
| # generated using pymatgen
data_NiMo2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34363399
_cell_length_b 8.49676999
_cell_length_c 4.78868516
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.41933264
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMo2P
_chemical_formula_sum 'Ni8 Mo16 P8'
_cell_volume 423.53128102
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.83714300 0.84951700 0.09042500 1.0
Ni Ni1 1 0.83714300 0.15048300 0.09042500 1.0
Ni Ni2 1 0.16285700 0.84951700 0.90957500 1.0
Ni Ni3 1 0.16285700 0.15048300 0.90957500 1.0
Ni Ni4 1 0.33714300 0.34951700 0.09042500 1.0
Ni Ni5 1 0.33714300 0.65048300 0.09042500 1.0
Ni Ni6 1 0.66285700 0.34951700 0.90957500 1.0
Ni Ni7 1 0.66285700 0.65048300 0.90957500 1.0
Mo Mo8 1 0.36390500 0.00000000 0.87161700 1.0
Mo Mo9 1 0.07735300 0.00000000 0.35514500 1.0
Mo Mo10 1 0.50000000 0.15866500 0.50000000 1.0
Mo Mo11 1 0.50000000 0.84133500 0.50000000 1.0
Mo Mo12 1 0.63609500 0.00000000 0.12838300 1.0
Mo Mo13 1 0.25000000 0.25000000 0.50000000 1.0
Mo Mo14 1 0.25000000 0.75000000 0.50000000 1.0
Mo Mo15 1 0.92264700 0.00000000 0.64485500 1.0
Mo Mo16 1 0.86390500 0.50000000 0.87161700 1.0
Mo Mo17 1 0.57735300 0.50000000 0.35514500 1.0
Mo Mo18 1 0.00000000 0.65866500 0.50000000 1.0
Mo Mo19 1 0.00000000 0.34133500 0.50000000 1.0
Mo Mo20 1 0.13609500 0.50000000 0.12838300 1.0
Mo Mo21 1 0.75000000 0.75000000 0.50000000 1.0
Mo Mo22 1 0.75000000 0.25000000 0.50000000 1.0
Mo Mo23 1 0.42264700 0.50000000 0.64485500 1.0
P P24 1 0.69922300 0.00000000 0.69940600 1.0
P P25 1 0.30077700 0.00000000 0.30059400 1.0
P P26 1 0.50000000 0.25266800 0.00000000 1.0
P P27 1 0.50000000 0.74733200 0.00000000 1.0
P P28 1 0.19922300 0.50000000 0.69940600 1.0
P P29 1 0.80077700 0.50000000 0.30059400 1.0
P P30 1 0.00000000 0.75266800 0.00000000 1.0
P P31 1 0.00000000 0.24733200 0.00000000 1.0
| [
[
0.946087785691588,
2.0624890921337187,
0.849806831048476
],
[
0.4316725903295889,
0.08144903308247473,
2.3828847712951036
],
[
5.817466750776755,
6.500822914749653,
8.219574644831805
],
[
5.303051555414756,
4.519782855698409,
9.752652585078431
],
[
... | [
[
4.539925691185758,
0,
1.5233450955432735
],
[
1.7092136499205866,
6.582271947832128,
1.9926283705836338
],
[
0,
0,
7.08648595
]
] | [
28,
28,
28,
28,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.396478 | 0 | 0.022115 | 12 | 12 | [
"Mo",
"Ni",
"P"
] |
mp-1216362 | mp-1216362 | VPPb3O8 | # generated using pymatgen
data_VPPb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63594475
_cell_length_b 7.63594475
_cell_length_c 7.63594485
_cell_angle_alpha 43.51928962
_cell_angle_beta 43.51928962
_cell_angle_gamma 43.51929030
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPPb3O8
_chemical_formula_sum 'V1 P1 Pb3 O8'
_cell_volume 191.55968632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.40320400 0.40320400 0.40320400 1
P P1 1 0.59820700 0.59820700 0.59820700 1
Pb Pb2 1 0.78622100 0.78622100 0.78622100 1
Pb Pb3 1 0.20699400 0.20699400 0.20699400 1
Pb Pb4 1 0.99593500 0.99593500 0.99593500 1
O O5 1 0.67374900 0.67374900 0.67374900 1
O O6 1 0.31968000 0.31968000 0.31968000 1
O O7 1 0.72370900 0.27204800 0.72370900 1
O O8 1 0.72370900 0.72370900 0.27204800 1
O O9 1 0.27204800 0.72370900 0.72370900 1
O O10 1 0.26536600 0.76581300 0.26536600 1
O O11 1 0.26536600 0.26536600 0.76581300 1
O O12 1 0.76581300 0.26536600 0.26536600 1
| # generated using pymatgen
data_VPPb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66149998
_cell_length_b 5.66149998
_cell_length_c 20.70292561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPPb3O8
_chemical_formula_sum 'V3 P3 Pb9 O24'
_cell_volume 574.67906081
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.33333333 0.66666667 0.06987067 1.0
V V1 1 0.00000000 0.00000000 0.40320400 1.0
V V2 1 0.66666667 0.33333333 0.73653733 1.0
P P3 1 0.33333333 0.66666667 0.26487367 1.0
P P4 1 0.00000000 0.00000000 0.59820700 1.0
P P5 1 0.66666667 0.33333333 0.93154033 1.0
Pb Pb6 1 0.66666667 0.33333333 0.11955433 1.0
Pb Pb7 1 0.00000000 0.00000000 0.20699400 1.0
Pb Pb8 1 0.66666667 0.33333333 0.32926833 1.0
Pb Pb9 1 0.33333333 0.66666667 0.45288767 1.0
Pb Pb10 1 0.66666667 0.33333333 0.54032733 1.0
Pb Pb11 1 0.33333333 0.66666667 0.66260167 1.0
Pb Pb12 1 0.00000000 0.00000000 0.78622100 1.0
Pb Pb13 1 0.33333333 0.66666667 0.87366067 1.0
Pb Pb14 1 0.00000000 0.00000000 0.99593500 1.0
O O15 1 0.66666667 0.33333333 0.00708233 1.0
O O16 1 0.00000000 0.00000000 0.31968000 1.0
O O17 1 0.48388700 0.51611300 0.23982200 1.0
O O18 1 0.48388700 0.96777400 0.23982200 1.0
O O19 1 0.03222600 0.51611300 0.23982200 1.0
O O20 1 0.16651767 0.83348233 0.09884833 1.0
O O21 1 0.16651767 0.33303533 0.09884833 1.0
O O22 1 0.66696467 0.83348233 0.09884833 1.0
O O23 1 0.33333333 0.66666667 0.34041567 1.0
O O24 1 0.66666667 0.33333333 0.65301333 1.0
O O25 1 0.15055367 0.84944633 0.57315533 1.0
O O26 1 0.15055367 0.30110733 0.57315533 1.0
O O27 1 0.69889267 0.84944633 0.57315533 1.0
O O28 1 0.83318433 0.16681567 0.43218167 1.0
O O29 1 0.83318433 0.66636867 0.43218167 1.0
O O30 1 0.33363133 0.16681567 0.43218167 1.0
O O31 1 0.00000000 0.00000000 0.67374900 1.0
O O32 1 0.33333333 0.66666667 0.98634667 1.0
O O33 1 0.81722033 0.18277967 0.90648867 1.0
O O34 1 0.81722033 0.63444067 0.90648867 1.0
O O35 1 0.36555933 0.18277967 0.90648867 1.0
O O36 1 0.49985100 0.50014900 0.76551500 1.0
O O37 1 0.49985100 0.99970200 0.76551500 1.0
O O38 1 0.00029800 0.50014900 0.76551500 1.0
| [
[
3.0112406699293897,
1.923699185031717,
7.72784518178911
],
[
4.467577820250916,
2.854064737404065,
4.079291811324835
],
[
5.871719156438315,
3.751085547154348,
8.1974491739812
],
[
1.5458893047473836,
0.9875749970398491,
3.7630369646552495
],
[
7... | [
[
5.258101983710459,
0,
2.0987961474679198
],
[
2.2101787623371734,
4.771031996289018,
2.0987961474679193
],
[
0,
0,
7.63594485
]
] | [
23,
15,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.158332 | 3.0658 | 0.042722 | 160 | 160 | [
"O",
"P",
"Pb",
"V"
] |
mp-9527 | mp-9527 | NdMnSi2 | # generated using pymatgen
data_NdMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03057265
_cell_length_b 9.03057265
_cell_length_c 3.98609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.92521378
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMnSi2
_chemical_formula_sum 'Nd2 Mn2 Si4'
_cell_volume 142.88295137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.10127100 0.89872900 0.25000000 1
Nd Nd1 1 0.89872900 0.10127100 0.75000000 1
Mn Mn2 1 0.24977000 0.75023000 0.75000000 1
Mn Mn3 1 0.75023000 0.24977000 0.25000000 1
Si Si4 1 0.32217200 0.67782800 0.25000000 1
Si Si5 1 0.67782800 0.32217200 0.75000000 1
Si Si6 1 0.53653500 0.46346500 0.75000000 1
Si Si7 1 0.46346400 0.53653500 0.25000000 1
| # generated using pymatgen
data_NdMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07435800
_cell_length_b 17.59558400
_cell_length_c 3.98609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMnSi2
_chemical_formula_sum 'Nd4 Mn4 Si8'
_cell_volume 285.76590291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.39872900 0.75000000 1.0
Nd Nd1 1 0.00000000 0.10127100 0.25000000 1.0
Nd Nd2 1 0.00000000 0.89872900 0.75000000 1.0
Nd Nd3 1 0.50000000 0.60127100 0.25000000 1.0
Mn Mn4 1 0.50000000 0.25023000 0.25000000 1.0
Mn Mn5 1 0.00000000 0.24977000 0.75000000 1.0
Mn Mn6 1 0.00000000 0.75023000 0.25000000 1.0
Mn Mn7 1 0.50000000 0.74977000 0.75000000 1.0
Si Si8 1 0.50000000 0.17782800 0.75000000 1.0
Si Si9 1 0.00000000 0.32217200 0.25000000 1.0
Si Si10 1 0.00000000 0.46346500 0.25000000 1.0
Si Si11 1 0.50000000 0.03653500 0.75000000 1.0
Si Si12 1 0.00000000 0.67782800 0.75000000 1.0
Si Si13 1 0.50000000 0.82217200 0.25000000 1.0
Si Si14 1 0.50000000 0.96346500 0.25000000 1.0
Si Si15 1 0.00000000 0.53653500 0.75000000 1.0
| [
[
2.9895705000000006,
3.5673550967162653,
6.375460950976424
],
[
0.9965235000000001,
0.40197836945236276,
1.7359898576817747
],
[
0.9965235000000005,
2.9779130463236902,
3.8298876093891407
],
[
2.9895705,
0.9914204198449381,
4.281563199269058
],
[
... | [
[
3.986094,
0,
2.440778629100235e-16
],
[
6.383175051065243e-16,
3.969333466168629,
-0.9191218413418
],
[
0,
0,
9.03057265
]
] | [
60,
60,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.580934 | 0 | 0 | 63 | 63 | [
"Nd",
"Mn",
"Si"
] |
mp-550300 | mp-550300 | RbNa7(CoO3)2 | # generated using pymatgen
data_RbNa7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87513627
_cell_length_b 5.87513627
_cell_length_c 10.81433735
_cell_angle_alpha 88.75479323
_cell_angle_beta 88.75479323
_cell_angle_gamma 44.36022763
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa7(CoO3)2
_chemical_formula_sum 'Rb1 Na7 Co2 O6'
_cell_volume 260.91390983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Na Na1 1 0.85570000 0.85570000 0.22056500 1
Na Na2 1 0.72673600 0.72673600 0.60505300 1
Na Na3 1 0.23242200 0.23242200 0.09355100 1
Na Na4 1 0.27326400 0.27326400 0.39494700 1
Na Na5 1 0.14430000 0.14430000 0.77943500 1
Na Na6 1 0.76757800 0.76757800 0.90644900 1
Na Na7 1 0.50000000 0.50000000 0.00000000 1
Co Co8 1 0.58407200 0.58407200 0.26010100 1
Co Co9 1 0.41592800 0.41592800 0.73989900 1
O O10 1 0.58270100 0.58270100 0.76974600 1
O O11 1 0.67708400 0.67708400 0.10554000 1
O O12 1 0.32291600 0.32291600 0.89446000 1
O O13 1 0.68568000 0.68568000 0.39390900 1
O O14 1 0.41729900 0.41729900 0.23025400 1
O O15 1 0.31432000 0.31432000 0.60609100 1
| # generated using pymatgen
data_RbNa7(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88077199
_cell_length_b 4.43595600
_cell_length_c 10.81433735
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.34473091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa7(CoO3)2
_chemical_formula_sum 'Rb2 Na14 Co4 O12'
_cell_volume 521.82781905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
Na Na2 1 0.85570000 0.00000000 0.77943500 1.0
Na Na3 1 0.72673600 0.00000000 0.39494700 1.0
Na Na4 1 0.73242200 0.50000000 0.90644900 1.0
Na Na5 1 0.77326400 0.50000000 0.60505300 1.0
Na Na6 1 0.64430000 0.50000000 0.22056500 1.0
Na Na7 1 0.76757800 0.00000000 0.09355100 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.35570000 0.50000000 0.77943500 1.0
Na Na10 1 0.22673600 0.50000000 0.39494700 1.0
Na Na11 1 0.23242200 0.00000000 0.90644900 1.0
Na Na12 1 0.27326400 0.00000000 0.60505300 1.0
Na Na13 1 0.14430000 0.00000000 0.22056500 1.0
Na Na14 1 0.26757800 0.50000000 0.09355100 1.0
Na Na15 1 0.50000000 0.00000000 0.00000000 1.0
Co Co16 1 0.58407200 0.00000000 0.73989900 1.0
Co Co17 1 0.91592800 0.50000000 0.26010100 1.0
Co Co18 1 0.08407200 0.50000000 0.73989900 1.0
Co Co19 1 0.41592800 0.00000000 0.26010100 1.0
O O20 1 0.58270100 0.00000000 0.23025400 1.0
O O21 1 0.67708400 0.00000000 0.89446000 1.0
O O22 1 0.82291600 0.50000000 0.10554000 1.0
O O23 1 0.68568000 0.00000000 0.60609100 1.0
O O24 1 0.91729900 0.50000000 0.76974600 1.0
O O25 1 0.81432000 0.50000000 0.39390900 1.0
O O26 1 0.08270100 0.50000000 0.23025400 1.0
O O27 1 0.17708400 0.50000000 0.89446000 1.0
O O28 1 0.32291600 0.00000000 0.10554000 1.0
O O29 1 0.18568000 0.50000000 0.60609100 1.0
O O30 1 0.41729900 0.00000000 0.76974600 1.0
O O31 1 0.31432000 0.00000000 0.39390900 1.0
| [
[
0,
0,
5.407168675
],
[
1.2826490084715976e-15,
1.5696629826666917,
2.348417590021802
],
[
1.3493548389447104e-15,
2.972504402601738,
6.473469819583949
],
[
2.2179779986251638,
2.910653371974969,
0.9433665455528234
],
[
2.217977998625163,
2.46... | [
[
4.435955997250323,
0,
2.7162396565955565e-16
],
[
-2.217977998625159,
5.438887673827761,
-0.1276740387420244
],
[
0,
0,
10.81433735
]
] | [
37,
11,
11,
11,
11,
11,
11,
11,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.470147 | 0.289 | 0 | 12 | 12 | [
"Co",
"Na",
"O",
"Rb"
] |
mp-568285 | mp-568285 | Np3As4 | # generated using pymatgen
data_Np3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35945963
_cell_length_b 7.35945963
_cell_length_c 7.35945963
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np3As4
_chemical_formula_sum 'Np6 As8'
_cell_volume 306.84276793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.25000000 0.12500000 0.87500000 1
Np Np1 1 0.12500000 0.87500000 0.25000000 1
Np Np2 1 0.75000000 0.37500000 0.62500000 1
Np Np3 1 0.87500000 0.25000000 0.12500000 1
Np Np4 1 0.62500000 0.75000000 0.37500000 1
Np Np5 1 0.37500000 0.62500000 0.75000000 1
As As6 1 0.50000000 0.00000000 0.65958200 1
As As7 1 0.00000000 0.65958200 0.50000000 1
As As8 1 0.65958200 0.50000000 0.00000000 1
As As9 1 0.00000000 0.15958200 0.50000000 1
As As10 1 0.84041800 0.84041800 0.84041800 1
As As11 1 0.34041800 0.34041800 0.34041800 1
As As12 1 0.15958200 0.50000000 0.00000000 1
As As13 1 0.50000000 0.00000000 0.15958200 1
| # generated using pymatgen
data_Np3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49797200
_cell_length_b 8.49797200
_cell_length_c 8.49797200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np3As4
_chemical_formula_sum 'Np12 As16'
_cell_volume 613.68553531
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.50000000 0.75000000 0.37500000 1.0
Np Np1 1 0.75000000 0.37500000 0.50000000 1.0
Np Np2 1 0.50000000 0.25000000 0.12500000 1.0
Np Np3 1 0.37500000 0.50000000 0.75000000 1.0
Np Np4 1 0.12500000 0.50000000 0.25000000 1.0
Np Np5 1 0.25000000 0.12500000 0.50000000 1.0
Np Np6 1 0.00000000 0.25000000 0.87500000 1.0
Np Np7 1 0.25000000 0.87500000 0.00000000 1.0
Np Np8 1 0.00000000 0.75000000 0.62500000 1.0
Np Np9 1 0.87500000 0.00000000 0.25000000 1.0
Np Np10 1 0.62500000 0.00000000 0.75000000 1.0
Np Np11 1 0.75000000 0.62500000 0.00000000 1.0
As As12 1 0.57979100 0.92020900 0.07979100 1.0
As As13 1 0.92020900 0.07979100 0.57979100 1.0
As As14 1 0.07979100 0.57979100 0.92020900 1.0
As As15 1 0.17020900 0.82979100 0.32979100 1.0
As As16 1 0.42020900 0.42020900 0.42020900 1.0
As As17 1 0.17020900 0.17020900 0.17020900 1.0
As As18 1 0.82979100 0.32979100 0.17020900 1.0
As As19 1 0.32979100 0.17020900 0.82979100 1.0
As As20 1 0.07979100 0.42020900 0.57979100 1.0
As As21 1 0.42020900 0.57979100 0.07979100 1.0
As As22 1 0.57979100 0.07979100 0.42020900 1.0
As As23 1 0.67020900 0.32979100 0.82979100 1.0
As As24 1 0.92020900 0.92020900 0.92020900 1.0
As As25 1 0.67020900 0.67020900 0.67020900 1.0
As As26 1 0.32979100 0.82979100 0.67020900 1.0
As As27 1 0.82979100 0.67020900 0.32979100 1.0
| [
[
6.729544608598995e-16,
1.50224340630103,
1.8398649075000004
],
[
3.035622223229788,
3.7556085157525714,
3.0664415120241517
],
[
-4.3726856376525703e-16,
4.506730218903087,
-1.839864907499999
],
[
5.63758412885532,
0.7511217031505141,
3.0664415116162838
... | [
[
6.938565081668086,
0,
-2.453153211087652
],
[
-3.4692825408340435,
6.008973625204114,
-2.453153209456174
],
[
0,
0,
7.35945963
]
] | [
93,
93,
93,
93,
93,
93,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.646935 | 0 | 0 | 220 | 220 | [
"As",
"Np"
] |
mp-763358 | mp-763358 | Fe4OF7 | # generated using pymatgen
data_Fe4OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80228276
_cell_length_b 5.80228276
_cell_length_c 4.79182071
_cell_angle_alpha 88.76884891
_cell_angle_beta 88.76884891
_cell_angle_gamma 68.94433736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4OF7
_chemical_formula_sum 'Fe4 O1 F7'
_cell_volume 150.50132895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.51259100 0.51259100 0.47890700 1
Fe Fe1 1 0.99821100 0.99821100 0.49824700 1
Fe Fe2 1 0.50145100 0.98973100 0.00907600 1
Fe Fe3 1 0.98973100 0.50145100 0.00907600 1
O O4 1 0.65020500 0.65020500 0.20779000 1
F F5 1 0.14756600 0.14756600 0.19784000 1
F F6 1 0.16580900 0.63794400 0.30859100 1
F F7 1 0.63794400 0.16580900 0.30859100 1
F F8 1 0.83700600 0.35405000 0.69557300 1
F F9 1 0.35405000 0.83700600 0.69557300 1
F F10 1 0.85279500 0.85279500 0.80131000 1
F F11 1 0.35264400 0.35264400 0.78942500 1
| # generated using pymatgen
data_Fe4OF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56681800
_cell_length_b 6.56825200
_cell_length_c 4.79182071
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.49344243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4OF7
_chemical_formula_sum 'Fe8 O2 F14'
_cell_volume 301.00265758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.48740900 0.00000000 0.47890700 1.0
Fe Fe1 1 0.00178900 0.00000000 0.49824700 1.0
Fe Fe2 1 0.25440900 0.24414000 0.00907600 1.0
Fe Fe3 1 0.25440900 0.75586000 0.00907600 1.0
Fe Fe4 1 0.98740900 0.50000000 0.47890700 1.0
Fe Fe5 1 0.50178900 0.50000000 0.49824700 1.0
Fe Fe6 1 0.75440900 0.74414000 0.00907600 1.0
Fe Fe7 1 0.75440900 0.25586000 0.00907600 1.0
O O8 1 0.34979500 0.00000000 0.20779000 1.0
O O9 1 0.84979500 0.50000000 0.20779000 1.0
F F10 1 0.85243400 0.00000000 0.19784000 1.0
F F11 1 0.59812350 0.23606750 0.30859100 1.0
F F12 1 0.59812350 0.76393250 0.30859100 1.0
F F13 1 0.40447200 0.75852200 0.69557300 1.0
F F14 1 0.40447200 0.24147800 0.69557300 1.0
F F15 1 0.14720500 0.00000000 0.80131000 1.0
F F16 1 0.64735600 0.00000000 0.78942500 1.0
F F17 1 0.35243400 0.50000000 0.19784000 1.0
F F18 1 0.09812350 0.73606750 0.30859100 1.0
F F19 1 0.09812350 0.26393250 0.30859100 1.0
F F20 1 0.90447200 0.25852200 0.69557300 1.0
F F21 1 0.90447200 0.74147800 0.69557300 1.0
F F22 1 0.64720500 0.50000000 0.80131000 1.0
F F23 1 0.14735600 0.50000000 0.78942500 1.0
| [
[
2.5353499418017154,
2.638971486182499,
3.8977944812630128
],
[
2.403898314906998,
0.009686156777532432,
0.06576863916149184
],
[
4.748054445461564,
0.05559929790300961,
3.016151723600755
],
[
4.787066177593747,
2.699286626764788,
1.2008882698574401
],
... | [
[
4.790714516003004,
0,
0.10295699560009672
],
[
0.07989623194106335,
5.414285510079829,
2.0846136895008733
],
[
0,
0,
5.80228276
]
] | [
26,
26,
26,
26,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.40953 | 1.9978 | 0.06487 | 8 | 8 | [
"F",
"Fe",
"O"
] |
mp-763992 | mp-763992 | V6O11F | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62051244
_cell_length_b 4.62051244
_cell_length_c 8.97768700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.94098290
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O11F
_chemical_formula_sum 'V6 O11 F1'
_cell_volume 191.55588403
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.98325200 0.01674800 0.81914600 1
V V1 1 0.00852700 0.99147300 0.50000000 1
V V2 1 0.98325200 0.01674800 0.18085400 1
V V3 1 0.47909600 0.52090400 0.66808100 1
V V4 1 0.53376900 0.46623100 0.00000000 1
V V5 1 0.47909600 0.52090400 0.33191900 1
O O6 1 0.80103100 0.19896900 0.67604100 1
O O7 1 0.80103100 0.19896900 0.32395900 1
O O8 1 0.80650300 0.19349700 0.00000000 1
O O9 1 0.30754900 0.29948200 0.83557200 1
O O10 1 0.31043400 0.30298600 0.50000000 1
O O11 1 0.30754900 0.29948200 0.16442800 1
O O12 1 0.70051800 0.69245100 0.83557200 1
O O13 1 0.69701400 0.68956600 0.50000000 1
O O14 1 0.70051800 0.69245100 0.16442800 1
O O15 1 0.20251000 0.79749000 0.67313800 1
O O16 1 0.20251000 0.79749000 0.32686200 1
F F17 1 0.19583900 0.80416100 0.00000000 1
| # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42277801
_cell_length_b 6.64413001
_cell_length_c 8.97768700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O11F
_chemical_formula_sum 'V12 O22 F2'
_cell_volume 383.11176868
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.48325200 0.18085400 1.0
V V1 1 0.50000000 0.50852700 0.50000000 1.0
V V2 1 0.50000000 0.48325200 0.81914600 1.0
V V3 1 0.50000000 0.97909600 0.33191900 1.0
V V4 1 0.50000000 0.03376900 0.00000000 1.0
V V5 1 0.50000000 0.97909600 0.66808100 1.0
V V6 1 0.00000000 0.98325200 0.18085400 1.0
V V7 1 0.00000000 0.00852700 0.50000000 1.0
V V8 1 0.00000000 0.98325200 0.81914600 1.0
V V9 1 0.00000000 0.47909600 0.33191900 1.0
V V10 1 0.00000000 0.53376900 0.00000000 1.0
V V11 1 0.00000000 0.47909600 0.66808100 1.0
O O12 1 0.50000000 0.30103100 0.32395900 1.0
O O13 1 0.50000000 0.30103100 0.67604100 1.0
O O14 1 0.50000000 0.30650300 0.00000000 1.0
O O15 1 0.30351550 0.00403350 0.16442800 1.0
O O16 1 0.30671000 0.00372400 0.50000000 1.0
O O17 1 0.30351550 0.00403350 0.83557200 1.0
O O18 1 0.69648450 0.00403350 0.16442800 1.0
O O19 1 0.69329000 0.00372400 0.50000000 1.0
O O20 1 0.69648450 0.00403350 0.83557200 1.0
O O21 1 0.50000000 0.70251000 0.32686200 1.0
O O22 1 0.50000000 0.70251000 0.67313800 1.0
O O23 1 0.00000000 0.80103100 0.32395900 1.0
O O24 1 0.00000000 0.80103100 0.67604100 1.0
O O25 1 0.00000000 0.80650300 0.00000000 1.0
O O26 1 0.80351550 0.50403350 0.16442800 1.0
O O27 1 0.80671000 0.50372400 0.50000000 1.0
O O28 1 0.80351550 0.50403350 0.83557200 1.0
O O29 1 0.19648450 0.50403350 0.16442800 1.0
O O30 1 0.19329000 0.50372400 0.50000000 1.0
O O31 1 0.19648450 0.50403350 0.83557200 1.0
O O32 1 0.00000000 0.20251000 0.32686200 1.0
O O33 1 0.00000000 0.20251000 0.67313800 1.0
F F34 1 0.50000000 0.69583900 0.00000000 1.0
F F35 1 0.00000000 0.19583900 0.00000000 1.0
| [
[
-0.07649169315180554,
4.540521454348719,
1.6236506046979988
],
[
4.579778880095332,
0.03937650413244165,
4.4888435
],
[
-0.07649169315180554,
4.540521454348719,
7.354036395302001
],
[
2.3318663023094612,
2.212398923869622,
2.979864891353
],
[
2.0... | [
[
4.62051244,
0,
2.8292478850332635e-16
],
[
-0.15649704805779752,
4.617861397026111,
2.8292478850332635e-16
],
[
0,
0,
8.977687
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.521052 | 0.8309 | 0.022575 | 38 | 38 | [
"F",
"O",
"V"
] |
mp-8276 | mp-8276 | Sr(ZnP)2 | # generated using pymatgen
data_Sr(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11474414
_cell_length_b 4.11474414
_cell_length_c 7.12969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000231
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(ZnP)2
_chemical_formula_sum 'Sr1 Zn2 P2'
_cell_volume 104.54108451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.66666700 0.33333300 0.37034300 1
Zn Zn2 1 0.33333300 0.66666700 0.62965700 1
P P3 1 0.66666700 0.33333300 0.72575700 1
P P4 1 0.33333300 0.66666700 0.27424300 1
| # generated using pymatgen
data_Sr(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11474414
_cell_length_b 4.11474414
_cell_length_c 7.12969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(ZnP)2
_chemical_formula_sum 'Sr1 Zn2 P2'
_cell_volume 104.54108676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.37034300 1.0
Zn Zn2 1 0.33333333 0.66666667 0.62965700 1.0
P P3 1 0.66666667 0.33333333 0.72575700 1.0
P P4 1 0.33333333 0.66666667 0.27424300 1.0
| [
[
0,
0,
0
],
[
2.8544352101135224e-16,
2.375648664524531,
4.489259845987002
],
[
2.0573719981655416,
1.187824332262265,
2.6404311540130014
],
[
2.8544352101135224e-16,
2.375648664524531,
1.9552678489130007
],
[
2.0573719981655416,
1.18782433226... | [
[
4.114743996331083,
0,
1.1656121082538623e-15
],
[
-2.057371998165542,
3.5634729967867953,
2.5195541201806643e-16
],
[
0,
0,
7.129691
]
] | [
38,
30,
30,
15,
15
] | [
1,
1,
1
] | -0.69099 | 0.8289 | 0 | 164 | 164 | [
"Sr",
"Zn",
"P"
] |
mp-1223748 | mp-1223748 | InGaCuO4 | # generated using pymatgen
data_InGaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50839034
_cell_length_b 8.50839034
_cell_length_c 8.50839032
_cell_angle_alpha 23.27747180
_cell_angle_beta 23.27747180
_cell_angle_gamma 23.27747426
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaCuO4
_chemical_formula_sum 'In1 Ga1 Cu1 O4'
_cell_volume 84.45047861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00101000 0.00101000 0.00101000 1
Ga Ga1 1 0.21155700 0.21155700 0.21155700 1
Cu Cu2 1 0.78655300 0.78655300 0.78655300 1
O O3 1 0.87288300 0.87288300 0.87288300 1
O O4 1 0.13220300 0.13220300 0.13220300 1
O O5 1 0.70671500 0.70671500 0.70671500 1
O O6 1 0.28908000 0.28908000 0.28908000 1
| # generated using pymatgen
data_InGaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43296782
_cell_length_b 3.43296782
_cell_length_c 24.82294406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaCuO4
_chemical_formula_sum 'In3 Ga3 Cu3 O12'
_cell_volume 253.35144450
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00101000 1.0
In In1 1 0.66666667 0.33333333 0.33434333 1.0
In In2 1 0.33333333 0.66666667 0.66767667 1.0
Ga Ga3 1 0.00000000 0.00000000 0.21155700 1.0
Ga Ga4 1 0.66666667 0.33333333 0.54489033 1.0
Ga Ga5 1 0.33333333 0.66666667 0.87822367 1.0
Cu Cu6 1 0.66666667 0.33333333 0.11988633 1.0
Cu Cu7 1 0.33333333 0.66666667 0.45321967 1.0
Cu Cu8 1 0.00000000 0.00000000 0.78655300 1.0
O O9 1 0.66666667 0.33333333 0.20621633 1.0
O O10 1 0.00000000 0.00000000 0.13220300 1.0
O O11 1 0.66666667 0.33333333 0.04004833 1.0
O O12 1 0.00000000 0.00000000 0.28908000 1.0
O O13 1 0.33333333 0.66666667 0.53954967 1.0
O O14 1 0.66666667 0.33333333 0.46553633 1.0
O O15 1 0.33333333 0.66666667 0.37338167 1.0
O O16 1 0.66666667 0.33333333 0.62241333 1.0
O O17 1 0.00000000 0.00000000 0.87288300 1.0
O O18 1 0.33333333 0.66666667 0.79886967 1.0
O O19 1 0.00000000 0.00000000 0.70671500 1.0
O O20 1 0.33333333 0.66666667 0.95574667 1.0
| [
[
0.005021970291389145,
0.0029814597033072984,
8.484008883352248
],
[
1.051913830629122,
0.6245036341114674,
3.4013966636746535
],
[
3.910936434260402,
2.321857499025213,
6.5377530000002375
],
[
4.340190587978842,
2.576698505150479,
4.453743667524509
],
... | [
[
3.3623826797055276,
0,
0.6925673375482102
],
[
1.6098651335510517,
2.9519403003042557,
0.6925673375482102
],
[
0,
0,
8.50839032
]
] | [
49,
31,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.721106 | 0 | 0.071857 | 160 | 160 | [
"Cu",
"Ga",
"In",
"O"
] |
mp-1102609 | mp-1102609 | BaSiPd | # generated using pymatgen
data_BaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74981300
_cell_length_b 6.74981300
_cell_length_c 6.74981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiPd
_chemical_formula_sum 'Ba4 Si4 Pd4'
_cell_volume 307.52131515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.36760400 0.86760400 0.63239600 1
Ba Ba1 1 0.86760400 0.63239600 0.36760400 1
Ba Ba2 1 0.63239600 0.36760400 0.86760400 1
Ba Ba3 1 0.13239600 0.13239600 0.13239600 1
Si Si4 1 0.65622000 0.15622000 0.34378000 1
Si Si5 1 0.15622000 0.34378000 0.65622000 1
Si Si6 1 0.34378000 0.65622000 0.15622000 1
Si Si7 1 0.84378000 0.84378000 0.84378000 1
Pd Pd8 1 0.09453300 0.59453300 0.90546700 1
Pd Pd9 1 0.59453300 0.90546700 0.09453300 1
Pd Pd10 1 0.90546700 0.09453300 0.59453300 1
Pd Pd11 1 0.40546700 0.40546700 0.40546700 1
| # generated using pymatgen
data_BaSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74981300
_cell_length_b 6.74981300
_cell_length_c 6.74981300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiPd
_chemical_formula_sum 'Ba4 Si4 Pd4'
_cell_volume 307.52131515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.36760400 0.86760400 0.63239600 1.0
Ba Ba1 1 0.86760400 0.63239600 0.36760400 1.0
Ba Ba2 1 0.63239600 0.36760400 0.86760400 1.0
Ba Ba3 1 0.13239600 0.13239600 0.13239600 1.0
Si Si4 1 0.65622000 0.15622000 0.34378000 1.0
Si Si5 1 0.15622000 0.34378000 0.65622000 1.0
Si Si6 1 0.34378000 0.65622000 0.15622000 1.0
Si Si7 1 0.84378000 0.84378000 0.84378000 1.0
Pd Pd8 1 0.09453300 0.59453300 0.90546700 1.0
Pd Pd9 1 0.59453300 0.90546700 0.09453300 1.0
Pd Pd10 1 0.90546700 0.09453300 0.59453300 1.0
Pd Pd11 1 0.40546700 0.40546700 0.40546700 1.0
| [
[
2.4812582580519993,
5.8561647580519995,
4.268554741948
],
[
5.8561647580519995,
4.268554741948,
2.481258258052
],
[
4.268554741948,
2.4812582580519997,
5.856164758052
],
[
0.8936482419480001,
0.8936482419480001,
0.8936482419480002
],
[
4.42936228... | [
[
6.749813,
0,
4.1330684426465964e-16
],
[
-4.1330684426465964e-16,
6.749813,
4.1330684426465964e-16
],
[
0,
0,
6.749813
]
] | [
56,
56,
56,
56,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.705137 | 0 | 0 | 198 | 198 | [
"Ba",
"Pd",
"Si"
] |
mp-676586 | mp-676586 | Na(VS2)2 | # generated using pymatgen
data_Na(VS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39364500
_cell_length_b 5.85806000
_cell_length_c 7.23362481
_cell_angle_alpha 76.94930601
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(VS2)2
_chemical_formula_sum 'Na1 V2 S4'
_cell_volume 140.09132624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.65884500 0.50092900 1
V V1 1 0.00000000 0.02615900 0.00350300 1
V V2 1 0.50000000 0.46971200 0.01384200 1
S S3 1 0.00000000 0.61627700 0.19218300 1
S S4 1 0.00000000 0.39654200 0.79728800 1
S S5 1 0.50000000 0.10187100 0.21698400 1
S S6 1 0.50000000 0.88059300 0.82527100 1
| # generated using pymatgen
data_Na(VS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85806000
_cell_length_b 3.39364500
_cell_length_c 7.23362481
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.05069399
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(VS2)2
_chemical_formula_sum 'Na1 V2 S4'
_cell_volume 140.09132617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.34115500 0.50000000 0.50092900 1.0
V V1 1 0.97384100 0.00000000 0.00350300 1.0
V V2 1 0.53028800 0.50000000 0.01384200 1.0
S S3 1 0.38372300 0.00000000 0.19218300 1.0
S S4 1 0.60345800 0.00000000 0.79728800 1.0
S S5 1 0.89812900 0.50000000 0.21698400 1.0
S S6 1 0.11940700 0.50000000 0.82527100 1.0
| [
[
1.6968224999999997,
1.9468863402841574,
3.1722435705728556
],
[
3.3936449999999994,
5.557467252447316,
-1.2628832860788475
],
[
1.6968224999999997,
3.0262211124462635,
-0.6013511801655949
],
[
-1.340872687258797e-16,
2.1898112797785694,
0.882580766873467... | [
[
3.393645,
0,
2.0780082433462097e-16
],
[
-3.49437663955196e-16,
5.706750129073757,
-1.3228264919923043
],
[
0,
0,
7.23362481
]
] | [
11,
23,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.259643 | 0 | 0.010029 | 6 | 6 | [
"Na",
"V",
"S"
] |
mp-569152 | mp-569152 | SnCl2 | # generated using pymatgen
data_SnCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35374300
_cell_length_b 8.04588500
_cell_length_c 10.05593600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnCl2
_chemical_formula_sum 'Sn4 Cl8'
_cell_volume 352.25657714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.75000000 0.27148700 0.05123400 1
Sn Sn1 1 0.25000000 0.72851300 0.94876600 1
Sn Sn2 1 0.25000000 0.22851300 0.55123400 1
Sn Sn3 1 0.75000000 0.77148700 0.44876600 1
Cl Cl4 1 0.25000000 0.00922700 0.35733800 1
Cl Cl5 1 0.25000000 0.64712900 0.58856900 1
Cl Cl6 1 0.25000000 0.50922700 0.14266200 1
Cl Cl7 1 0.75000000 0.99077300 0.64266200 1
Cl Cl8 1 0.75000000 0.35287100 0.41143100 1
Cl Cl9 1 0.75000000 0.85287100 0.08856900 1
Cl Cl10 1 0.25000000 0.14712900 0.91143100 1
Cl Cl11 1 0.75000000 0.49077300 0.85733800 1
| # generated using pymatgen
data_SnCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35374300
_cell_length_b 8.04588500
_cell_length_c 10.05593600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnCl2
_chemical_formula_sum 'Sn4 Cl8'
_cell_volume 352.25657714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.75000000 0.77148700 0.55123400 1.0
Sn Sn1 1 0.25000000 0.22851300 0.44876600 1.0
Sn Sn2 1 0.25000000 0.72851300 0.05123400 1.0
Sn Sn3 1 0.75000000 0.27148700 0.94876600 1.0
Cl Cl4 1 0.25000000 0.50922700 0.85733800 1.0
Cl Cl5 1 0.25000000 0.14712900 0.08856900 1.0
Cl Cl6 1 0.25000000 0.00922700 0.64266200 1.0
Cl Cl7 1 0.75000000 0.49077300 0.14266200 1.0
Cl Cl8 1 0.75000000 0.85287100 0.91143100 1.0
Cl Cl9 1 0.75000000 0.35287100 0.58856900 1.0
Cl Cl10 1 0.25000000 0.64712900 0.41143100 1.0
Cl Cl11 1 0.75000000 0.99077300 0.35733800 1.0
| [
[
3.2653072499999998,
2.184353180995,
0.5152058250240004
],
[
1.0884357499999995,
5.861531819005,
9.540730174976002
],
[
1.0884357499999997,
1.838589319005,
5.543173825024001
],
[
3.2653072499999993,
6.207295680995,
4.512762174976001
],
[
1.0884357... | [
[
4.353743,
0,
2.6658987146300973e-16
],
[
-4.926683655778851e-16,
8.045885,
4.926683655778851e-16
],
[
0,
0,
10.055936
]
] | [
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.402261 | 3.1079 | 0 | 62 | 62 | [
"Sn",
"Cl"
] |
mp-1091375 | mp-1091375 | PbS | # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27270400
_cell_length_b 6.07710700
_cell_length_c 8.56195500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 222.31697846
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.75000000 0.73569900 0.12348900 1
Pb Pb1 1 0.75000000 0.76430100 0.62348900 1
Pb Pb2 1 0.25000000 0.26430100 0.87651100 1
Pb Pb3 1 0.25000000 0.23569900 0.37651100 1
S S4 1 0.25000000 0.79474300 0.84835300 1
S S5 1 0.25000000 0.70525700 0.34835300 1
S S6 1 0.75000000 0.20525700 0.15164700 1
S S7 1 0.75000000 0.29474300 0.65164700 1
| # generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27270400
_cell_length_b 6.07710700
_cell_length_c 8.56195500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 222.31697846
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.75000000 0.73569900 0.12348900 1.0
Pb Pb1 1 0.75000000 0.76430100 0.62348900 1.0
Pb Pb2 1 0.25000000 0.26430100 0.87651100 1.0
Pb Pb3 1 0.25000000 0.23569900 0.37651100 1.0
S S4 1 0.25000000 0.79474300 0.84835300 1.0
S S5 1 0.25000000 0.70525700 0.34835300 1.0
S S6 1 0.75000000 0.20525700 0.15164700 1.0
S S7 1 0.75000000 0.29474300 0.65164700 1.0
| [
[
3.2045279999999994,
4.470921542793,
1.0573072609950005
],
[
3.2045279999999994,
4.644738957207,
5.338284760994999
],
[
1.068176,
1.606185457207,
7.504647739005
],
[
1.068176,
1.432368042793,
3.2236702390049996
],
[
1.0681759999999998,
4.82973... | [
[
4.272704,
0,
2.6162766386520465e-16
],
[
-3.721154817812987e-16,
6.077107,
3.721154817812987e-16
],
[
0,
0,
8.561955
]
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.766969 | 0.7441 | 0.017555 | 62 | 62 | [
"Pb",
"S"
] |
mp-1521785 | mp-1521785 | BaCaNdSbO6 | # generated using pymatgen
data_BaCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96322022
_cell_length_b 6.02514912
_cell_length_c 8.51756007
_cell_angle_alpha 90.32758318
_cell_angle_beta 90.63852286
_cell_angle_gamma 89.97218323
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaNdSbO6
_chemical_formula_sum 'Ba2 Ca2 Nd2 Sb2 O12'
_cell_volume 306.00586235
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50613513 0.53000342 0.25001823 1
Ba Ba1 1 0.49386487 0.46999658 0.74998177 1
Ca Ca2 1 0.99118159 0.03754506 0.25474654 1
Ca Ca3 1 0.00881841 0.96245494 0.74525346 1
Nd Nd4 1 0.00000000 0.50000000 -0.00000000 1
Nd Nd5 1 0.50000000 -0.00000000 0.50000000 1
Sb Sb6 1 0.50000000 -0.00000000 -0.00000000 1
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.22962184 0.18860724 0.93772570 1
O O9 1 0.27144664 0.69343171 0.52452210 1
O O10 1 0.77037816 0.81139276 0.06227430 1
O O11 1 0.72855336 0.30656829 0.47547790 1
O O12 1 0.30550229 0.73322613 0.96275447 1
O O13 1 0.17895631 0.22018703 0.55555709 1
O O14 1 0.69449771 0.26677387 0.03724553 1
O O15 1 0.82104369 0.77981297 0.44444291 1
O O16 1 0.39411890 0.00350143 0.22865072 1
O O17 1 0.06005599 0.43971799 0.27004544 1
O O18 1 0.60588110 0.99649857 0.77134928 1
O O19 1 0.93994401 0.56028201 0.72995456 1
| # generated using pymatgen
data_BaCaNdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96322022
_cell_length_b 6.02514912
_cell_length_c 8.51756007
_cell_angle_alpha 89.67241682
_cell_angle_beta 89.36147714
_cell_angle_gamma 89.97218323
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaNdSbO6
_chemical_formula_sum 'Ba2 Ca2 Nd2 Sb2 O12'
_cell_volume 306.00586247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.49386487 0.46999658 0.25001823 1.0
Ba Ba1 1 0.50613513 0.53000342 0.74998177 1.0
Ca Ca2 1 0.00881841 0.96245494 0.25474654 1.0
Ca Ca3 1 0.99118159 0.03754506 0.74525346 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.77037816 0.81139276 0.93772570 1.0
O O9 1 0.72855336 0.30656829 0.52452210 1.0
O O10 1 0.22962184 0.18860724 0.06227430 1.0
O O11 1 0.27144664 0.69343171 0.47547790 1.0
O O12 1 0.69449771 0.26677387 0.96275447 1.0
O O13 1 0.82104369 0.77981297 0.55555709 1.0
O O14 1 0.30550229 0.73322613 0.03724553 1.0
O O15 1 0.17895631 0.22018703 0.44444291 1.0
O O16 1 0.60588110 0.99649857 0.22865072 1.0
O O17 1 0.93994401 0.56028201 0.27004544 1.0
O O18 1 0.39411890 0.00350143 0.77134928 1.0
O O19 1 0.06005599 0.43971799 0.72995456 1.0
| [
[
2.9460365688673584,
2.8317529446442085,
2.178555388946113
],
[
3.0193547915464607,
3.1932971624102064,
6.439907407554787
],
[
0.055028877472598645,
5.79883923928205,
2.203559658881429
],
[
5.9103624829412205,
0.22621086777236452,
6.414903137619471
],
... | [
[
5.962849919760312,
0,
0.06645469608162889
],
[
0.0025414406535071606,
6.0250501070544145,
0.034448030419271074
],
[
0,
0,
8.51756007
]
] | [
56,
56,
20,
20,
60,
60,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.982776 | 3.4966 | 0.05096 | 2 | 2 | [
"Ba",
"Ca",
"Nd",
"O",
"Sb"
] |
mp-2685 | mp-2685 | HgPd | # generated using pymatgen
data_HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08276900
_cell_length_b 3.08276900
_cell_length_c 3.82790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPd
_chemical_formula_sum 'Hg1 Pd1'
_cell_volume 36.37834106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08276900
_cell_length_b 3.08276900
_cell_length_c 3.82790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPd
_chemical_formula_sum 'Hg1 Pd1'
_cell_volume 36.37834106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.5413845,
1.5413845,
1.9139515000000002
]
] | [
[
3.082769,
0,
1.8876515941803433e-16
],
[
-1.8876515941803433e-16,
3.082769,
1.8876515941803433e-16
],
[
0,
0,
3.827903
]
] | [
80,
46
] | [
1,
1,
1
] | -0.169711 | 0 | 0 | 123 | 123 | [
"Hg",
"Pd"
] |
mp-1211046 | mp-1211046 | MnGeIr | # generated using pymatgen
data_MnGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97856200
_cell_length_b 6.15674200
_cell_length_c 7.45599300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGeIr
_chemical_formula_sum 'Mn4 Ge4 Ir4'
_cell_volume 182.63439766
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.96858300 0.31441100 1
Mn Mn1 1 0.25000000 0.03141700 0.68558900 1
Mn Mn2 1 0.25000000 0.53141700 0.81441100 1
Mn Mn3 1 0.75000000 0.46858300 0.18558900 1
Ge Ge4 1 0.75000000 0.73789400 0.62179900 1
Ge Ge5 1 0.25000000 0.26210600 0.37820100 1
Ge Ge6 1 0.25000000 0.76210600 0.12179900 1
Ge Ge7 1 0.75000000 0.23789400 0.87820100 1
Ir Ir8 1 0.75000000 0.83566100 0.93810500 1
Ir Ir9 1 0.25000000 0.16433900 0.06189500 1
Ir Ir10 1 0.25000000 0.66433900 0.43810500 1
Ir Ir11 1 0.75000000 0.33566100 0.56189500 1
| # generated using pymatgen
data_MnGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97856200
_cell_length_b 6.15674200
_cell_length_c 7.45599300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGeIr
_chemical_formula_sum 'Mn4 Ge4 Ir4'
_cell_volume 182.63439766
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.96858300 0.68558900 1.0
Mn Mn1 1 0.25000000 0.03141700 0.31441100 1.0
Mn Mn2 1 0.25000000 0.53141700 0.18558900 1.0
Mn Mn3 1 0.75000000 0.46858300 0.81441100 1.0
Ge Ge4 1 0.75000000 0.73789400 0.37820100 1.0
Ge Ge5 1 0.25000000 0.26210600 0.62179900 1.0
Ge Ge6 1 0.25000000 0.76210600 0.87820100 1.0
Ge Ge7 1 0.75000000 0.23789400 0.12179900 1.0
Ir Ir8 1 0.75000000 0.83566100 0.06189500 1.0
Ir Ir9 1 0.25000000 0.16433900 0.93810500 1.0
Ir Ir10 1 0.25000000 0.66433900 0.56189500 1.0
Ir Ir11 1 0.75000000 0.33566100 0.43810500 1.0
| [
[
2.9839214999999997,
5.9633156365860005,
2.344246215123001
],
[
0.9946405,
0.19342636341400002,
5.111746784877
],
[
0.9946404999999998,
3.2717973634140005,
6.072242715123
],
[
2.9839215,
2.8849446365860003,
1.3837502848770005
],
[
2.98392149999999... | [
[
3.978562,
0,
2.436166609254646e-16
],
[
-3.769917191738037e-16,
6.156742,
3.769917191738037e-16
],
[
0,
0,
7.455993
]
] | [
25,
25,
25,
25,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.245739 | 0 | 0.009317 | 62 | 62 | [
"Ge",
"Ir",
"Mn"
] |
mp-30933 | mp-30933 | ZrBi | # generated using pymatgen
data_ZrBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79233261
_cell_length_b 5.79233261
_cell_length_c 14.54583000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.88512465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBi
_chemical_formula_sum 'Zr6 Bi6'
_cell_volume 307.88630408
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.92897400 0.07102600 0.88989000 1
Zr Zr1 1 0.07102600 0.92897400 0.11011000 1
Zr Zr2 1 0.07102600 0.92897400 0.38989000 1
Zr Zr3 1 0.92897400 0.07102600 0.61011000 1
Zr Zr4 1 0.60767000 0.39233000 0.75000000 1
Zr Zr5 1 0.39233000 0.60767000 0.25000000 1
Bi Bi6 1 0.32211800 0.67788200 0.75000000 1
Bi Bi7 1 0.67788200 0.32211800 0.25000000 1
Bi Bi8 1 0.35869900 0.64130100 0.45040300 1
Bi Bi9 1 0.64130100 0.35869900 0.54959700 1
Bi Bi10 1 0.64130100 0.35869900 0.95040300 1
Bi Bi11 1 0.35869900 0.64130100 0.04959700 1
| # generated using pymatgen
data_ZrBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87798600
_cell_length_b 10.91630399
_cell_length_c 14.54583000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBi
_chemical_formula_sum 'Zr12 Bi12'
_cell_volume 615.77260741
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.07102600 0.38989000 1.0
Zr Zr1 1 0.50000000 0.42897400 0.61011000 1.0
Zr Zr2 1 0.50000000 0.42897400 0.88989000 1.0
Zr Zr3 1 0.00000000 0.07102600 0.11011000 1.0
Zr Zr4 1 0.00000000 0.39233000 0.25000000 1.0
Zr Zr5 1 0.50000000 0.10767000 0.75000000 1.0
Zr Zr6 1 0.50000000 0.57102600 0.38989000 1.0
Zr Zr7 1 0.00000000 0.92897400 0.61011000 1.0
Zr Zr8 1 0.00000000 0.92897400 0.88989000 1.0
Zr Zr9 1 0.50000000 0.57102600 0.11011000 1.0
Zr Zr10 1 0.50000000 0.89233000 0.25000000 1.0
Zr Zr11 1 0.00000000 0.60767000 0.75000000 1.0
Bi Bi12 1 0.50000000 0.17788200 0.25000000 1.0
Bi Bi13 1 0.00000000 0.32211800 0.75000000 1.0
Bi Bi14 1 0.50000000 0.14130100 0.95040300 1.0
Bi Bi15 1 0.00000000 0.35869900 0.04959700 1.0
Bi Bi16 1 0.00000000 0.35869900 0.45040300 1.0
Bi Bi17 1 0.50000000 0.14130100 0.54959700 1.0
Bi Bi18 1 0.00000000 0.67788200 0.25000000 1.0
Bi Bi19 1 0.50000000 0.82211800 0.75000000 1.0
Bi Bi20 1 0.00000000 0.64130100 0.95040300 1.0
Bi Bi21 1 0.50000000 0.85869900 0.04959700 1.0
Bi Bi22 1 0.50000000 0.85869900 0.45040300 1.0
Bi Bi23 1 0.00000000 0.64130100 0.54959700 1.0
| [
[
-3.4823299199852555e-17,
0.7753414073824368,
1.6016413413000024
],
[
1.9389929989161998,
4.682810588945933,
12.944188658700003
],
[
1.9389929989161998,
4.682810588945933,
8.874556341300002
],
[
-3.4823299199852555e-17,
0.7753414073824368,
5.6712736587
... | [
[
3.8779859978323987,
0,
1.0985440257626835e-15
],
[
-1.9389929989161996,
5.458151996328371,
3.546780795216667e-16
],
[
0,
0,
14.54583
]
] | [
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.373876 | 0 | 0 | 63 | 63 | [
"Zr",
"Bi"
] |
mp-1188472 | mp-1188472 | Tb3Ge3Ir2 | # generated using pymatgen
data_Tb3Ge3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69856921
_cell_length_b 5.69856921
_cell_length_c 14.33182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.46317866
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ge3Ir2
_chemical_formula_sum 'Tb6 Ge6 Ir4'
_cell_volume 326.42140678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.91666800 0.08333200 0.38925400 1
Tb Tb1 1 0.08333200 0.91666800 0.61074600 1
Tb Tb2 1 0.91666800 0.08333200 0.11074600 1
Tb Tb3 1 0.08333200 0.91666800 0.88925400 1
Tb Tb4 1 0.64014300 0.35985700 0.25000000 1
Tb Tb5 1 0.35985700 0.64014300 0.75000000 1
Ge Ge6 1 0.62329000 0.37671000 0.46490400 1
Ge Ge7 1 0.37671000 0.62329000 0.53509600 1
Ge Ge8 1 0.62329000 0.37671000 0.03509600 1
Ge Ge9 1 0.37671000 0.62329000 0.96490400 1
Ge Ge10 1 0.34225400 0.65774600 0.25000000 1
Ge Ge11 1 0.65774600 0.34225400 0.75000000 1
Ir Ir12 1 0.79918100 0.20081900 0.89845000 1
Ir Ir13 1 0.20081900 0.79918100 0.10155000 1
Ir Ir14 1 0.79918100 0.20081900 0.60155000 1
Ir Ir15 1 0.20081900 0.79918100 0.39845000 1
| # generated using pymatgen
data_Tb3Ge3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31890000
_cell_length_b 10.54712600
_cell_length_c 14.33182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ge3Ir2
_chemical_formula_sum 'Tb12 Ge12 Ir8'
_cell_volume 652.84281407
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.08333200 0.88925400 1.0
Tb Tb1 1 0.50000000 0.41666800 0.11074600 1.0
Tb Tb2 1 0.00000000 0.08333200 0.61074600 1.0
Tb Tb3 1 0.50000000 0.41666800 0.38925400 1.0
Tb Tb4 1 0.00000000 0.35985700 0.75000000 1.0
Tb Tb5 1 0.50000000 0.14014300 0.25000000 1.0
Tb Tb6 1 0.50000000 0.58333200 0.88925400 1.0
Tb Tb7 1 0.00000000 0.91666800 0.11074600 1.0
Tb Tb8 1 0.50000000 0.58333200 0.61074600 1.0
Tb Tb9 1 0.00000000 0.91666800 0.38925400 1.0
Tb Tb10 1 0.50000000 0.85985700 0.75000000 1.0
Tb Tb11 1 0.00000000 0.64014300 0.25000000 1.0
Ge Ge12 1 0.00000000 0.37671000 0.96490400 1.0
Ge Ge13 1 0.50000000 0.12329000 0.03509600 1.0
Ge Ge14 1 0.00000000 0.37671000 0.53509600 1.0
Ge Ge15 1 0.50000000 0.12329000 0.46490400 1.0
Ge Ge16 1 0.50000000 0.15774600 0.75000000 1.0
Ge Ge17 1 0.00000000 0.34225400 0.25000000 1.0
Ge Ge18 1 0.50000000 0.87671000 0.96490400 1.0
Ge Ge19 1 0.00000000 0.62329000 0.03509600 1.0
Ge Ge20 1 0.50000000 0.87671000 0.53509600 1.0
Ge Ge21 1 0.00000000 0.62329000 0.46490400 1.0
Ge Ge22 1 0.00000000 0.65774600 0.75000000 1.0
Ge Ge23 1 0.50000000 0.84225400 0.25000000 1.0
Ir Ir24 1 0.00000000 0.20081900 0.39845000 1.0
Ir Ir25 1 0.50000000 0.29918100 0.60155000 1.0
Ir Ir26 1 0.00000000 0.20081900 0.10155000 1.0
Ir Ir27 1 0.50000000 0.29918100 0.89845000 1.0
Ir Ir28 1 0.50000000 0.70081900 0.39845000 1.0
Ir Ir29 1 0.00000000 0.79918100 0.60155000 1.0
Ir Ir30 1 0.50000000 0.70081900 0.10155000 1.0
Ir Ir31 1 0.00000000 0.79918100 0.89845000 1.0
| [
[
-4.640327896282193e-16,
0.878913104146404,
8.75310173772
],
[
2.1594500008785276,
4.394649897740056,
5.578718262280002
],
[
-4.640327896282193e-16,
0.878913104146404,
12.744628262280001
],
[
2.1594500008785276,
4.394649897740056,
1.5871917377200015
],
... | [
[
4.318900001757057,
0,
1.2234447977503266e-15
],
[
-2.15945000087853,
5.27356300188646,
3.4893672713730804e-16
],
[
0,
0,
14.33182
]
] | [
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.918242 | 0 | 0 | 63 | 63 | [
"Ge",
"Ir",
"Tb"
] |
mp-1018074 | mp-1018074 | GaFeNi2 | # generated using pymatgen
data_GaFeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06575227
_cell_length_b 4.06575227
_cell_length_c 4.06575227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeNi2
_chemical_formula_sum 'Ga1 Fe1 Ni2'
_cell_volume 47.52342595
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Ni Ni3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_GaFeNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74984200
_cell_length_b 5.74984200
_cell_length_c 5.74984200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFeNi2
_chemical_formula_sum 'Ga4 Fe4 Ni8'
_cell_volume 190.09370395
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni12 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni13 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni14 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.3473631675428317,
1.65983641367707,
4.06575227
],
[
1.173681583771416,
0.8299182068385352,
2.0328761350000004
],
[
3.521044751314248,
2.4897546205156056,
6.098628405
]
] | [
[
3.521044751314248,
0,
2.0328761350000004
],
[
1.173681583771416,
3.319672827354141,
2.0328761350000004
],
[
0,
0,
4.06575227
]
] | [
31,
26,
28,
28
] | [
1,
1,
1
] | -0.209466 | 0 | 0.052178 | 225 | 225 | [
"Ga",
"Fe",
"Ni"
] |
mp-10797 | mp-10797 | CaSiNi2 | # generated using pymatgen
data_CaSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98335061
_cell_length_b 3.98335061
_cell_length_c 9.88753300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001018
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiNi2
_chemical_formula_sum 'Ca2 Si2 Ni4'
_cell_volume 135.86750558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666700 0.33333300 0.75000000 1
Ca Ca1 1 0.33333300 0.66666700 0.25000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.66666700 0.33333300 0.45832200 1
Ni Ni5 1 0.33333300 0.66666700 0.54167800 1
Ni Ni6 1 0.33333300 0.66666700 0.95832200 1
Ni Ni7 1 0.66666700 0.33333300 0.04167800 1
| # generated using pymatgen
data_CaSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98335061
_cell_length_b 3.98335061
_cell_length_c 9.88753300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiNi2
_chemical_formula_sum 'Ca2 Si2 Ni4'
_cell_volume 135.86751932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666667 0.33333333 0.75000000 1.0
Ca Ca1 1 0.33333333 0.66666667 0.25000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.66666667 0.33333333 0.45832200 1.0
Ni Ni5 1 0.33333333 0.66666667 0.54167800 1.0
Ni Ni6 1 0.33333333 0.66666667 0.95832200 1.0
Ni Ni7 1 0.66666667 0.33333333 0.04167800 1.0
| [
[
-7.339869442158742e-17,
2.299788664916801,
2.4718832500000003
],
[
1.9916749985396263,
1.1498943324584003,
7.41564975
],
[
0,
0,
4.9437665
],
[
0,
0,
0
],
[
-7.339869442158742e-17,
2.299788664916801,
5.355859100374001
],
[
1.99167... | [
[
3.9833499970792516,
0,
1.1283912175699232e-15
],
[
-1.991674998539626,
3.4496829973752012,
2.439098787209078e-16
],
[
0,
0,
9.887533
]
] | [
20,
20,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.526819 | 0 | 0 | 194 | 194 | [
"Ca",
"Si",
"Ni"
] |
mp-20805 | mp-20805 | PdPbF4 | # generated using pymatgen
data_PdPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92137768
_cell_length_b 6.92137768
_cell_length_c 6.92137768
_cell_angle_alpha 128.72776098
_cell_angle_beta 128.72776098
_cell_angle_gamma 75.44901393
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPbF4
_chemical_formula_sum 'Pd2 Pb2 F8'
_cell_volume 196.36994077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.50000000 0.50000000 1
Pd Pd1 1 0.50000000 0.00000000 0.50000000 1
Pb Pb2 1 0.75000000 0.75000000 0.00000000 1
Pb Pb3 1 0.25000000 0.25000000 0.00000000 1
F F4 1 0.46153200 0.96153200 0.16263400 1
F F5 1 0.20110300 0.70110300 0.16263400 1
F F6 1 0.53846800 0.03846800 0.83736600 1
F F7 1 0.03846800 0.20110300 0.50000000 1
F F8 1 0.79889700 0.29889700 0.83736600 1
F F9 1 0.29889700 0.46153200 0.50000000 1
F F10 1 0.96153200 0.79889700 0.50000000 1
F F11 1 0.70110300 0.53846800 0.50000000 1
| # generated using pymatgen
data_PdPbF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98912600
_cell_length_b 5.98912600
_cell_length_c 10.94909200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdPbF4
_chemical_formula_sum 'Pd4 Pb4 F16'
_cell_volume 392.73988111
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd1 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb4 1 0.50000000 0.50000000 0.25000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.25000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.75000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.75000000 1.0
F F8 1 0.33131700 0.83131700 0.36978500 1.0
F F9 1 0.83131700 0.33131700 0.13021500 1.0
F F10 1 0.16868300 0.66868300 0.13021500 1.0
F F11 1 0.66868300 0.83131700 0.13021500 1.0
F F12 1 0.66868300 0.16868300 0.36978500 1.0
F F13 1 0.16868300 0.33131700 0.36978500 1.0
F F14 1 0.83131700 0.66868300 0.36978500 1.0
F F15 1 0.33131700 0.16868300 0.13021500 1.0
F F16 1 0.83131700 0.33131700 0.86978500 1.0
F F17 1 0.33131700 0.83131700 0.63021500 1.0
F F18 1 0.66868300 0.16868300 0.63021500 1.0
F F19 1 0.16868300 0.33131700 0.63021500 1.0
F F20 1 0.16868300 0.66868300 0.86978500 1.0
F F21 1 0.66868300 0.83131700 0.86978500 1.0
F F22 1 0.33131700 0.16868300 0.86978500 1.0
F F23 1 0.83131700 0.66868300 0.63021500 1.0
| [
[
4.777799232207027,
2.6272076510378466,
3.034547065413263
],
[
1.4562641850597429,
5.254415302075693,
3.0345470652106643
],
[
3.1170317086333847,
3.9408114765567706,
-0.42614177468803716
],
[
1.0390105695444616,
1.3136038255189233,
2.165078635103988
],
... | [
[
5.3995561862362065,
0,
-2.5912204095894253
],
[
-1.24351390805836,
5.254415302075693,
-2.5912204099946243
],
[
0,
0,
6.921377680000001
]
] | [
46,
46,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.090358 | 0.955 | 0 | 140 | 140 | [
"Pd",
"Pb",
"F"
] |
mp-1226960 | mp-1226960 | CeEr | # generated using pymatgen
data_CeEr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.85601408
_cell_length_b 16.85601408
_cell_length_c 16.85601362
_cell_angle_alpha 12.07424410
_cell_angle_beta 12.07424410
_cell_angle_gamma 12.07424344
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeEr
_chemical_formula_sum 'Ce3 Er3'
_cell_volume 182.15271301
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.99967400 0.99967400 0.99967400 1
Ce Ce1 1 0.50010200 0.50010200 0.50010200 1
Ce Ce2 1 0.61187700 0.61187700 0.61187700 1
Er Er3 1 0.11118700 0.11118700 0.11118700 1
Er Er4 1 0.88859700 0.88859700 0.88859700 1
Er Er5 1 0.38856200 0.38856200 0.38856200 1
| # generated using pymatgen
data_CeEr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54558807
_cell_length_b 3.54558807
_cell_length_c 50.19375723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeEr
_chemical_formula_sum 'Ce9 Er9'
_cell_volume 546.45813166
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00032600 1.0
Ce Ce1 1 0.33333333 0.66666667 0.16656467 1.0
Ce Ce2 1 0.33333333 0.66666667 0.05478967 1.0
Ce Ce3 1 0.66666667 0.33333333 0.33365933 1.0
Ce Ce4 1 0.00000000 0.00000000 0.49989800 1.0
Ce Ce5 1 0.00000000 0.00000000 0.38812300 1.0
Ce Ce6 1 0.33333333 0.66666667 0.66699267 1.0
Ce Ce7 1 0.66666667 0.33333333 0.83323133 1.0
Ce Ce8 1 0.66666667 0.33333333 0.72145633 1.0
Er Er9 1 0.66666667 0.33333333 0.22214633 1.0
Er Er10 1 0.00000000 0.00000000 0.11140300 1.0
Er Er11 1 0.33333333 0.66666667 0.27810467 1.0
Er Er12 1 0.33333333 0.66666667 0.55547967 1.0
Er Er13 1 0.66666667 0.33333333 0.44473633 1.0
Er Er14 1 0.00000000 0.00000000 0.61143800 1.0
Er Er15 1 0.00000000 0.00000000 0.88881300 1.0
Er Er16 1 0.33333333 0.66666667 0.77806967 1.0
Er Er17 1 0.66666667 0.33333333 0.94477133 1.0
| [
[
5.267449989344022,
3.0638407805328876,
0.762039964545537
],
[
2.6351213241225886,
1.532732572844806,
8.795823897891903
],
[
3.2240825480405144,
1.8753050547179604,
3.226942692529531
],
[
0.5858629532879657,
0.3407703560011666,
11.316427893490262
],
[... | [
[
3.525924227880559,
0,
0.3728989566724644
],
[
1.74324351014606,
3.0648399183462685,
0.3728989566724644
],
[
0,
0,
16.85601362
]
] | [
58,
58,
58,
68,
68,
68
] | [
1,
1,
1
] | 0.061629 | 0 | 0.061629 | 160 | 160 | [
"Ce",
"Er"
] |
mp-560611 | mp-560611 | HoCuS2 | # generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94566200
_cell_length_b 6.24767900
_cell_length_c 13.41769800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuS2
_chemical_formula_sum 'Ho4 Cu4 S8'
_cell_volume 330.76275435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25774500 0.24765000 0.13307000 1
Ho Ho1 1 0.75774500 0.25235000 0.86693000 1
Ho Ho2 1 0.24225500 0.75235000 0.63307000 1
Ho Ho3 1 0.74225500 0.74765000 0.36693000 1
Cu Cu4 1 0.73296500 0.37123900 0.54927900 1
Cu Cu5 1 0.23296500 0.12876100 0.45072100 1
Cu Cu6 1 0.26703500 0.87123900 0.95072100 1
Cu Cu7 1 0.76703500 0.62876100 0.04927900 1
S S8 1 0.24127300 0.50412400 0.46190900 1
S S9 1 0.75707100 0.48407600 0.20634600 1
S S10 1 0.25707100 0.01592400 0.79365400 1
S S11 1 0.24292900 0.98407600 0.29365400 1
S S12 1 0.25872700 0.49587600 0.96190900 1
S S13 1 0.74127300 0.99587600 0.53809100 1
S S14 1 0.74292900 0.51592400 0.70634600 1
S S15 1 0.75872700 0.00412400 0.03809100 1
| # generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94566200
_cell_length_b 6.24767900
_cell_length_c 13.41769800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuS2
_chemical_formula_sum 'Ho4 Cu4 S8'
_cell_volume 330.76275435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25774500 0.24765000 0.13307000 1.0
Ho Ho1 1 0.75774500 0.25235000 0.86693000 1.0
Ho Ho2 1 0.24225500 0.75235000 0.63307000 1.0
Ho Ho3 1 0.74225500 0.74765000 0.36693000 1.0
Cu Cu4 1 0.73296500 0.37123900 0.54927900 1.0
Cu Cu5 1 0.23296500 0.12876100 0.45072100 1.0
Cu Cu6 1 0.26703500 0.87123900 0.95072100 1.0
Cu Cu7 1 0.76703500 0.62876100 0.04927900 1.0
S S8 1 0.24127300 0.50412400 0.46190900 1.0
S S9 1 0.75707100 0.48407600 0.20634600 1.0
S S10 1 0.25707100 0.01592400 0.79365400 1.0
S S11 1 0.24292900 0.98407600 0.29365400 1.0
S S12 1 0.25872700 0.49587600 0.96190900 1.0
S S13 1 0.74127300 0.99587600 0.53809100 1.0
S S14 1 0.74292900 0.51592400 0.70634600 1.0
S S15 1 0.75872700 0.00412400 0.03809100 1.0
| [
[
1.01697465219,
1.54723770435,
1.78549307286
],
[
2.98980565219,
1.57660179565,
11.63220492714
],
[
0.9558563478099996,
4.700441295649999,
8.49434207286
],
[
2.9286873478099995,
4.67107720435,
4.92335592714
],
[
2.8920321478299997,
2.319382104... | [
[
3.945662,
0,
2.416021169408672e-16
],
[
-3.825600044725068e-16,
6.247679,
3.825600044725068e-16
],
[
0,
0,
13.417698
]
] | [
67,
67,
67,
67,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.623025 | 1.6624 | 0.001112 | 19 | 19 | [
"Cu",
"Ho",
"S"
] |
mp-776474 | mp-776474 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75667500
_cell_length_b 7.63379485
_cell_length_c 7.67791571
_cell_angle_alpha 76.42851132
_cell_angle_beta 70.79391060
_cell_angle_gamma 71.68037774
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 299.21994716
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.23703400 0.23458100 0.21460600 1
V V1 1 0.81404900 0.72829900 0.71116900 1
V V2 1 0.58023400 0.46081000 0.47986400 1
V V3 1 0.05496800 0.96782700 0.98526500 1
O O4 1 0.08047900 0.17401900 0.10207900 1
O O5 1 0.35423900 0.86424300 0.94149100 1
O O6 1 0.88500400 0.35394800 0.42393800 1
O O7 1 0.09162200 0.64942500 0.57585900 1
F F8 1 0.91207400 0.87914200 0.21803500 1
F F9 1 0.20616600 0.47586400 0.14000300 1
F F10 1 0.71524300 0.96962000 0.63031800 1
F F11 1 0.60619400 0.67334800 0.59623800 1
F F12 1 0.53876000 0.64784500 0.29870400 1
F F13 1 0.45183200 0.38358300 0.71869500 1
F F14 1 0.55545200 0.15820100 0.07784400 1
F F15 1 0.93315800 0.81413100 0.89052500 1
F F16 1 0.45135900 0.31931300 0.39896500 1
F F17 1 0.75998700 0.54543000 0.89702900 1
F F18 1 0.25674200 0.05422400 0.40402000 1
F F19 1 0.01540400 0.14614600 0.79535400 1
| # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75667500
_cell_length_b 7.63379485
_cell_length_c 7.67791571
_cell_angle_alpha 76.42851132
_cell_angle_beta 70.79391060
_cell_angle_gamma 71.68037774
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 299.21994734
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.23703400 0.23458100 0.21460600 1.0
V V1 1 0.81404900 0.72829900 0.71116900 1.0
V V2 1 0.58023400 0.46081000 0.47986400 1.0
V V3 1 0.05496800 0.96782700 0.98526500 1.0
O O4 1 0.08047900 0.17401900 0.10207900 1.0
O O5 1 0.35423900 0.86424300 0.94149100 1.0
O O6 1 0.88500400 0.35394800 0.42393800 1.0
O O7 1 0.09162200 0.64942500 0.57585900 1.0
F F8 1 0.91207400 0.87914200 0.21803500 1.0
F F9 1 0.20616600 0.47586400 0.14000300 1.0
F F10 1 0.71524300 0.96962000 0.63031800 1.0
F F11 1 0.60619400 0.67334800 0.59623800 1.0
F F12 1 0.53876000 0.64784500 0.29870400 1.0
F F13 1 0.45183200 0.38358300 0.71869500 1.0
F F14 1 0.55545200 0.15820100 0.07784400 1.0
F F15 1 0.93315800 0.81413100 0.89052500 1.0
F F16 1 0.45135900 0.31931300 0.39896500 1.0
F F17 1 0.75998700 0.54543000 0.89702900 1.0
F F18 1 0.25674200 0.05422400 0.40402000 1.0
F F19 1 0.01540400 0.14614600 0.79535400 1.0
| [
[
1.7382329535887429,
1.6816642369789225,
2.516824358891979
],
[
5.821415984840878,
5.221029759987008,
8.306532898842534
],
[
4.037603186289047,
3.3034546576332153,
5.608641799481651
],
[
2.153984810786637,
6.938158049810512,
9.402579255417416
],
[
... | [
[
5.436266603282352,
0,
1.8937561811547876
],
[
1.9168344219962994,
7.168799847297618,
1.7913342401467933
],
[
0,
0,
7.67791571
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.691166 | 3.0504 | 0.022911 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1731 | mp-1731 | LaCo5 | # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02267822
_cell_length_b 5.02267822
_cell_length_c 3.96038800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000293
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5
_chemical_formula_sum 'La1 Co5'
_cell_volume 86.52449373
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.66666700 0.33333300 0.00000000 1
Co Co2 1 0.33333300 0.66666700 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02267822
_cell_length_b 5.02267822
_cell_length_c 3.96038800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5
_chemical_formula_sum 'La1 Co5'
_cell_volume 86.52449619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.66666667 0.33333333 0.00000000 1.0
Co Co2 1 0.33333333 0.66666667 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
5.551127012583522e-16,
1.4499222683765243,
2.511339184146339
],
[
3.9603880000000014,
2.8998445367530485,
1.4829267717322452e-7
],
[
1.980194000000001,
2.1748834025647863,
-1.2556694437804918
],
[
1.980194000000001,
2.17488340256... | [
[
3.960388,
0,
2.425038243790794e-16
],
[
1.6653381037750561e-15,
4.349766805129573,
-2.511338887560984
],
[
0,
0,
5.02267822
]
] | [
57,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.017367 | 0 | 0.033475 | 191 | 191 | [
"La",
"Co"
] |
mp-1208876 | mp-1208876 | SmHfF7 | # generated using pymatgen
data_SmHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77505600
_cell_length_b 6.20454136
_cell_length_c 8.37789276
_cell_angle_alpha 101.74137135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHfF7
_chemical_formula_sum 'Sm2 Hf2 F14'
_cell_volume 293.91188159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.69860400 0.65734400 0.68718700 1
Sm Sm1 1 0.19860400 0.34265600 0.31281300 1
Hf Hf2 1 0.70841600 0.81122800 0.22396900 1
Hf Hf3 1 0.20841600 0.18877200 0.77603100 1
F F4 1 0.88588900 0.44990000 0.47507700 1
F F5 1 0.38588900 0.55010000 0.52492300 1
F F6 1 0.42247000 0.93155400 0.76929900 1
F F7 1 0.92247000 0.06844600 0.23070100 1
F F8 1 0.94782100 0.96830700 0.76073000 1
F F9 1 0.44782100 0.03169300 0.23927000 1
F F10 1 0.99876300 0.44989200 0.78666000 1
F F11 1 0.49876300 0.55010800 0.21334000 1
F F12 1 0.70529000 0.75669400 0.98048400 1
F F13 1 0.20529000 0.24330600 0.01951600 1
F F14 1 0.71272800 0.85927200 0.46866700 1
F F15 1 0.21272800 0.14072800 0.53133300 1
F F16 1 0.49638000 0.37563200 0.78324500 1
F F17 1 0.99638000 0.62436800 0.21675500 1
| # generated using pymatgen
data_SmHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20454136
_cell_length_b 5.77505600
_cell_length_c 8.37789276
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.74137135
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmHfF7
_chemical_formula_sum 'Sm2 Hf2 F14'
_cell_volume 293.91188160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.34265600 0.69860400 0.31281300 1.0
Sm Sm1 1 0.65734400 0.19860400 0.68718700 1.0
Hf Hf2 1 0.18877200 0.70841600 0.77603100 1.0
Hf Hf3 1 0.81122800 0.20841600 0.22396900 1.0
F F4 1 0.55010000 0.88588900 0.52492300 1.0
F F5 1 0.44990000 0.38588900 0.47507700 1.0
F F6 1 0.06844600 0.42247000 0.23070100 1.0
F F7 1 0.93155400 0.92247000 0.76929900 1.0
F F8 1 0.03169300 0.94782100 0.23927000 1.0
F F9 1 0.96830700 0.44782100 0.76073000 1.0
F F10 1 0.55010800 0.99876300 0.21334000 1.0
F F11 1 0.44989200 0.49876300 0.78666000 1.0
F F12 1 0.24330600 0.70529000 0.01951600 1.0
F F13 1 0.75669400 0.20529000 0.98048400 1.0
F F14 1 0.14072800 0.71272800 0.53133300 1.0
F F15 1 0.85927200 0.21272800 0.46866700 1.0
F F16 1 0.62436800 0.49638000 0.21675500 1.0
F F17 1 0.37563200 0.99638000 0.78324500 1.0
| [
[
4.034477221824,
3.9931796525130236,
4.927223794072638
],
[
1.1469492218239998,
2.0815386875235835,
2.1880801266080985
],
[
4.091142071296001,
4.927981609551216,
0.8521408446211529
],
[
1.203614071296,
1.1467367304853904,
6.263163076059584
],
[
5.... | [
[
5.775056,
0,
3.5362019226483586e-16
],
[
-3.719692185423777e-16,
6.074718340036607,
-1.2625888393192635
],
[
0,
0,
8.37789276
]
] | [
62,
62,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.313383 | 6.8303 | 0 | 4 | 4 | [
"F",
"Hf",
"Sm"
] |
mp-30359 | mp-30359 | TmAg2 | # generated using pymatgen
data_TmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28630186
_cell_length_b 5.28630186
_cell_length_c 5.28630186
_cell_angle_alpha 138.89197264
_cell_angle_beta 138.89197264
_cell_angle_gamma 59.53961052
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAg2
_chemical_formula_sum 'Tm1 Ag2'
_cell_volume 63.22469442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.33164400 0.33164400 0.00000000 1
Ag Ag2 1 0.66835600 0.66835600 0.00000000 1
| # generated using pymatgen
data_TmAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71193800
_cell_length_b 3.71193800
_cell_length_c 9.17730799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAg2
_chemical_formula_sum 'Tm2 Ag4'
_cell_volume 126.44938859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.66835600 1.0
Ag Ag3 1 0.50000000 0.50000000 0.83164400 1.0
Ag Ag4 1 0.50000000 0.50000000 0.16835600 1.0
Ag Ag5 1 0.00000000 0.00000000 0.33164400 1.0
| [
[
0,
0,
0
],
[
0.9906157579550069,
1.1412265834349589,
2.6419269454081697
],
[
1.9963695574886817,
2.29989275970093,
0.03792449574659147
]
] | [
[
3.4756420630980016,
0,
-1.3032252094141663
],
[
-0.48865674765431316,
3.4411193431358895,
-1.3032252094310723
],
[
0,
0,
5.28630186
]
] | [
69,
47,
47
] | [
1,
1,
1
] | -0.337564 | 0 | 0 | 139 | 139 | [
"Ag",
"Tm"
] |
mp-978523 | mp-978523 | Sc2ZnCu | # generated using pymatgen
data_Sc2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67721720
_cell_length_b 4.67721720
_cell_length_c 4.67721720
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnCu
_chemical_formula_sum 'Sc2 Zn1 Cu1'
_cell_volume 72.35151289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61458400
_cell_length_b 6.61458400
_cell_length_c 6.61458400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnCu
_chemical_formula_sum 'Sc8 Zn4 Cu4'
_cell_volume 289.40605134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.0505889142175215,
2.864198889042265,
7.0158258
],
[
1.350196304739174,
0.9547329630140888,
2.3386086
],
[
0,
0,
0
],
[
2.7003926094783477,
1.9094659260281768,
4.677217199999999
]
] | [
[
4.050588914217522,
0,
2.3386085999999997
],
[
1.3501963047391734,
3.8189318520563535,
2.3386085999999997
],
[
0,
0,
4.6772172
]
] | [
21,
21,
30,
29
] | [
1,
1,
1
] | -0.317786 | 0 | 0.013394 | 225 | 225 | [
"Sc",
"Zn",
"Cu"
] |
mp-1099572 | mp-1099572 | MnInF3 | # generated using pymatgen
data_MnInF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30803372
_cell_length_b 4.30892651
_cell_length_c 4.30970003
_cell_angle_alpha 89.89853250
_cell_angle_beta 89.72196543
_cell_angle_gamma 89.95820660
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInF3
_chemical_formula_sum 'Mn1 In1 F3'
_cell_volume 79.99987649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.48824900 0.49856200 0.49502900 1
In In1 1 0.99492600 0.99634600 0.99050800 1
F F2 1 0.48281700 0.99933100 0.49976100 1
F F3 1 0.98735200 0.50527900 0.50808400 1
F F4 1 0.48665600 0.50047600 0.99662100 1
| # generated using pymatgen
data_MnInF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10187906
_cell_length_b 6.10187906
_cell_length_c 7.45372518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInF3
_chemical_formula_sum 'Mn3 In3 F9'
_cell_volume 240.34284621
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.33333333 0.66666667 0.17841767 1.0
Mn Mn1 1 0.00000000 0.00000000 0.51175100 1.0
Mn Mn2 1 0.66666667 0.33333333 0.84508433 1.0
In In3 1 0.66666667 0.33333333 0.34061300 1.0
In In4 1 0.33333333 0.66666667 0.67394633 1.0
In In5 1 0.00000000 0.00000000 0.00727967 1.0
F F6 1 0.66379133 0.83189567 0.34872867 1.0
F F7 1 0.50143767 0.49856233 0.01539533 1.0
F F8 1 0.16810433 0.33620867 0.34872867 1.0
F F9 1 0.33045800 0.16522900 0.68206200 1.0
F F10 1 0.16810433 0.83189567 0.34872867 1.0
F F11 1 0.83477100 0.66954200 0.68206200 1.0
F F12 1 0.99712467 0.49856233 0.01539533 1.0
F F13 1 0.83477100 0.16522900 0.68206200 1.0
F F14 1 0.50143767 0.00287533 0.01539533 1.0
| [
[
2.1049169627950035,
2.148263091801017,
2.1474378752263705
],
[
4.289219019739747,
4.293173844905099,
4.297194419002452
],
[
2.083071426510181,
4.306035967026372,
2.1715391144335343
],
[
4.255065064323539,
2.1772060982628565,
2.214186095069278
],
[
... | [
[
4.307982997508551,
0,
0.020905162861774653
],
[
0.003106077567987617,
4.308918633592246,
0.007630854765108577
],
[
0,
0,
4.30970003
]
] | [
25,
49,
9,
9,
9
] | [
1,
1,
1
] | -2.505715 | 0.001 | 0.031175 | 160 | 160 | [
"F",
"In",
"Mn"
] |
mp-865356 | mp-865356 | Tm2MgAl | # generated using pymatgen
data_Tm2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13236911
_cell_length_b 5.13236911
_cell_length_c 5.13236911
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgAl
_chemical_formula_sum 'Tm2 Mg1 Al1'
_cell_volume 95.59576414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.75000000 0.75000000 1
Tm Tm1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Tm2MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25826600
_cell_length_b 7.25826600
_cell_length_c 7.25826600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgAl
_chemical_formula_sum 'Tm8 Mg4 Al4'
_cell_volume 382.38305694
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.481587343619512,
1.047640457593519,
2.5661845550000013
],
[
4.444762030858531,
3.142921372780558,
7.6985536649999995
],
[
0,
0,
0
],
[
2.9631746872390217,
2.095280915187038,
5.13236911
]
] | [
[
4.444762030858531,
0,
2.5661845549999995
],
[
1.4815873436195095,
4.190561830374078,
2.5661845549999995
],
[
0,
0,
5.13236911
]
] | [
69,
69,
12,
13
] | [
1,
1,
1
] | -0.254789 | 0 | 0 | 225 | 225 | [
"Tm",
"Mg",
"Al"
] |
mp-971819 | mp-971819 | YLuIn2 | # generated using pymatgen
data_YLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29033393
_cell_length_b 5.29033393
_cell_length_c 5.29033393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuIn2
_chemical_formula_sum 'Y1 Lu1 In2'
_cell_volume 104.69700567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48166199
_cell_length_b 7.48166199
_cell_length_c 7.48166199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuIn2
_chemical_formula_sum 'Y4 Lu4 In8'
_cell_volume 418.78802156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.054375718588511,
2.159769782905469,
5.290333929999998
],
[
4.581563577882766,
3.2396546743582046,
7.935500894999999
],
[
1.527187859294255,
1.0798848914527344,
2.6451669649999996
]
] | [
[
4.581563577882767,
0,
2.6451669649999996
],
[
1.527187859294254,
4.319539565810939,
2.645166965
],
[
0,
0,
5.290333929999999
]
] | [
39,
71,
49,
49
] | [
1,
1,
1
] | -0.4355 | 0 | 0.004422 | 225 | 225 | [
"In",
"Lu",
"Y"
] |
mp-1210101 | mp-1210101 | NaBe2Tl3F8 | # generated using pymatgen
data_NaBe2Tl3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86269852
_cell_length_b 5.86269852
_cell_length_c 7.57358100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000584
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBe2Tl3F8
_chemical_formula_sum 'Na1 Be2 Tl3 F8'
_cell_volume 225.43793831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
Be Be1 1 0.33333300 0.66666700 0.23296500 1
Be Be2 1 0.66666700 0.33333300 0.76703500 1
Tl Tl3 1 0.33333300 0.66666700 0.68770500 1
Tl Tl4 1 0.66666700 0.33333300 0.31229500 1
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.33333300 0.66666700 0.02913000 1
F F7 1 0.66666700 0.33333300 0.97087000 1
F F8 1 0.18658100 0.81341900 0.30663200 1
F F9 1 0.81341900 0.18658100 0.69336800 1
F F10 1 0.18658100 0.37316300 0.30663200 1
F F11 1 0.81341900 0.62683700 0.69336800 1
F F12 1 0.62683700 0.81341900 0.30663200 1
F F13 1 0.37316300 0.18658100 0.69336800 1
| # generated using pymatgen
data_NaBe2Tl3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86269852
_cell_length_b 5.86269852
_cell_length_c 7.57358100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBe2Tl3F8
_chemical_formula_sum 'Na1 Be2 Tl3 F8'
_cell_volume 225.43795178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Be Be1 1 0.33333333 0.66666667 0.23296500 1.0
Be Be2 1 0.66666667 0.33333333 0.76703500 1.0
Tl Tl3 1 0.33333333 0.66666667 0.68770500 1.0
Tl Tl4 1 0.66666667 0.33333333 0.31229500 1.0
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1.0
F F6 1 0.33333333 0.66666667 0.02913000 1.0
F F7 1 0.66666667 0.33333333 0.97087000 1.0
F F8 1 0.18658100 0.81341900 0.30663200 1.0
F F9 1 0.81341900 0.18658100 0.69336800 1.0
F F10 1 0.18658100 0.37316200 0.30663200 1.0
F F11 1 0.81341900 0.62683800 0.69336800 1.0
F F12 1 0.62683800 0.81341900 0.30663200 1.0
F F13 1 0.37316200 0.18658100 0.69336800 1.0
| [
[
0,
0,
3.7867905
],
[
2.9313490012451986,
1.6924153341471926,
5.8092017023350015
],
[
5.972001410988232e-16,
3.384830668294386,
1.7643792976649997
],
[
2.9313490012451986,
1.6924153341471926,
2.3651914783950003
],
[
5.972001410988232e-16,
3.38... | [
[
5.862698002490395,
0,
1.6607671789136223e-15
],
[
-2.931349001245197,
5.077246002441578,
3.589867488441963e-16
],
[
0,
0,
7.573581
]
] | [
11,
4,
4,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.847884 | 4.4386 | 0.000112 | 164 | 164 | [
"Be",
"F",
"Na",
"Tl"
] |
mp-753671 | mp-753671 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83280632
_cell_length_b 4.83280632
_cell_length_c 4.83280632
_cell_angle_alpha 124.18253759
_cell_angle_beta 120.01728003
_cell_angle_gamma 86.44007511
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P2 N2 O2'
_cell_volume 76.98153508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.88951700 0.13951700 0.75000000 1
P P1 1 0.61048300 0.36048300 0.25000000 1
N N2 1 0.25000000 0.10923100 0.85923100 1
N N3 1 0.75000000 0.39076900 0.64076900 1
O O4 1 0.62700000 0.75000000 0.37700000 1
O O5 1 0.87300000 0.25000000 0.12300000 1
| # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52413000
_cell_length_b 4.83154400
_cell_length_c 7.04361399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P4 N4 O4'
_cell_volume 153.96306978
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.50000000 0.75000000 0.36048300 1.0
P P1 1 0.50000000 0.25000000 0.13951700 1.0
P P2 1 0.00000000 0.25000000 0.86048300 1.0
P P3 1 0.00000000 0.75000000 0.63951700 1.0
N N4 1 0.35923100 0.50000000 0.25000000 1.0
N N5 1 0.64076900 0.00000000 0.25000000 1.0
N N6 1 0.85923100 0.00000000 0.75000000 1.0
N N7 1 0.14076900 0.50000000 0.75000000 1.0
O O8 1 0.75000000 0.37300000 0.00000000 1.0
O O9 1 0.25000000 0.12700000 0.00000000 1.0
O O10 1 0.25000000 0.87300000 0.50000000 1.0
O O11 1 0.75000000 0.62700000 0.50000000 1.0
| [
[
3.2988338948480616,
0.44019539829421755,
1.3953114912651232
],
[
2.058476732483693,
1.5519454663375232,
-0.9464525324939389
],
[
1.4762568841603438,
2.9882112969476102,
-0.6850507582646621
],
[
3.241442448370353,
0.9960704323158701,
-0.07366078348445813
... | [
[
3.997947948088541,
0,
-2.117584573805672
],
[
-1.2792225896021143,
3.9842817292634805,
-2.415141001040612
],
[
0,
0,
4.83280632
]
] | [
15,
15,
7,
7,
8,
8
] | [
1,
1,
1
] | -1.481098 | 5.1829 | 0 | 24 | 24 | [
"P",
"N",
"O"
] |
mp-1185506 | mp-1185506 | LuScHg2 | # generated using pymatgen
data_LuScHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08399310
_cell_length_b 5.08399310
_cell_length_c 5.08399310
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuScHg2
_chemical_formula_sum 'Lu1 Sc1 Hg2'
_cell_volume 92.91800160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LuScHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18985199
_cell_length_b 7.18985199
_cell_length_c 7.18985199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuScHg2
_chemical_formula_sum 'Lu4 Sc4 Hg8'
_cell_volume 371.67200532
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.9352447848431993,
2.075531491805075,
5.083993099999999
],
[
0,
0,
0
],
[
4.402867177264799,
3.113297237707613,
7.625989649999999
],
[
1.4676223924215999,
1.0377657459025385,
2.541996550000001
]
] | [
[
4.4028671772648,
0,
2.5419965499999995
],
[
1.4676223924215988,
4.15106298361015,
2.54199655
],
[
0,
0,
5.083993099999999
]
] | [
71,
21,
80,
80
] | [
1,
1,
1
] | -0.443645 | 0 | 0.007017 | 225 | 225 | [
"Hg",
"Lu",
"Sc"
] |
mp-571330 | mp-571330 | Nd3AlC | # generated using pymatgen
data_Nd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10012200
_cell_length_b 5.10012200
_cell_length_c 5.10012200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3AlC
_chemical_formula_sum 'Nd3 Al1 C1'
_cell_volume 132.66051989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.00000000 1
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1
Nd Nd2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Nd3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10012200
_cell_length_b 5.10012200
_cell_length_c 5.10012200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3AlC
_chemical_formula_sum 'Nd3 Al1 C1'
_cell_volume 132.66051989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.550061,
2.550061,
3.1229240412804986e-16
],
[
2.550061,
0,
2.550061
],
[
-1.5614620206402493e-16,
2.550061,
2.550061
],
[
0,
0,
0
],
[
2.550061,
2.550061,
2.5500610000000004
]
] | [
[
5.100122,
0,
3.1229240412804986e-16
],
[
-3.1229240412804986e-16,
5.100122,
3.1229240412804986e-16
],
[
0,
0,
5.100122
]
] | [
60,
60,
60,
13,
6
] | [
1,
1,
1
] | -0.186505 | 0 | 0.026323 | 221 | 221 | [
"Nd",
"Al",
"C"
] |
mp-14550 | mp-14550 | TiCdO3 | # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36967800
_cell_length_b 5.48663900
_cell_length_c 7.71809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdO3
_chemical_formula_sum 'Ti4 Cd4 O12'
_cell_volume 227.38653800
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1
Cd Cd4 1 0.00862700 0.96105000 0.75000000 1
Cd Cd5 1 0.50862700 0.53895000 0.25000000 1
Cd Cd6 1 0.49137300 0.46105000 0.75000000 1
Cd Cd7 1 0.99137300 0.03895000 0.25000000 1
O O8 1 0.70111900 0.29623600 0.45330000 1
O O9 1 0.20111900 0.20376400 0.54670000 1
O O10 1 0.79888100 0.79623600 0.04670000 1
O O11 1 0.29888100 0.70376400 0.95330000 1
O O12 1 0.29888100 0.70376400 0.54670000 1
O O13 1 0.79888100 0.79623600 0.45330000 1
O O14 1 0.20111900 0.20376400 0.95330000 1
O O15 1 0.70111900 0.29623600 0.04670000 1
O O16 1 0.08944000 0.47196000 0.25000000 1
O O17 1 0.58944000 0.02804000 0.75000000 1
O O18 1 0.41056000 0.97196000 0.25000000 1
O O19 1 0.91056000 0.52804000 0.75000000 1
| # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36967800
_cell_length_b 5.48663900
_cell_length_c 7.71809500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdO3
_chemical_formula_sum 'Ti4 Cd4 O12'
_cell_volume 227.38653800
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00862700 0.96105000 0.75000000 1.0
Cd Cd5 1 0.50862700 0.53895000 0.25000000 1.0
Cd Cd6 1 0.49137300 0.46105000 0.75000000 1.0
Cd Cd7 1 0.99137300 0.03895000 0.25000000 1.0
O O8 1 0.70111900 0.29623600 0.45330000 1.0
O O9 1 0.20111900 0.20376400 0.54670000 1.0
O O10 1 0.79888100 0.79623600 0.04670000 1.0
O O11 1 0.29888100 0.70376400 0.95330000 1.0
O O12 1 0.29888100 0.70376400 0.54670000 1.0
O O13 1 0.79888100 0.79623600 0.45330000 1.0
O O14 1 0.20111900 0.20376400 0.95330000 1.0
O O15 1 0.70111900 0.29623600 0.04670000 1.0
O O16 1 0.08944000 0.47196000 0.25000000 1.0
O O17 1 0.58944000 0.02804000 0.75000000 1.0
O O18 1 0.41056000 0.97196000 0.25000000 1.0
O O19 1 0.91056000 0.52804000 0.75000000 1.0
| [
[
-1.6797987223567588e-16,
2.7433195,
3.8590475
],
[
2.684839,
0,
3.8590475
],
[
2.684839,
0,
1.6439897437879904e-16
],
[
-1.6797987223567588e-16,
2.7433195,
1.6797987223567588e-16
],
[
0.04632421210599967,
5.27293441095,
5.78857125
],
... | [
[
5.369678,
0,
3.2879794875759807e-16
],
[
-3.3595974447135175e-16,
5.486639,
3.3595974447135175e-16
],
[
0,
0,
7.718095
]
] | [
22,
22,
22,
22,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.636342 | 2.1222 | 0.042543 | 62 | 62 | [
"Cd",
"O",
"Ti"
] |
mp-1518868 | mp-1518868 | BaSrHfNbO6 | # generated using pymatgen
data_BaSrHfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86720685
_cell_length_b 5.86720685
_cell_length_c 5.86720685
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrHfNbO6
_chemical_formula_sum 'Ba1 Sr1 Hf1 Nb1 O6'
_cell_volume 142.81676815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
Nb Nb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74827578 0.25172422 0.25172422 1
O O5 1 0.25172422 0.74827578 0.74827578 1
O O6 1 0.74827578 0.25172422 0.74827578 1
O O7 1 0.25172422 0.74827578 0.25172422 1
O O8 1 0.74827578 0.74827578 0.25172422 1
O O9 1 0.25172422 0.25172422 0.74827578 1
| # generated using pymatgen
data_BaSrHfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29748350
_cell_length_b 8.29748350
_cell_length_c 8.29748350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrHfNbO6
_chemical_formula_sum 'Ba4 Sr4 Hf4 Nb4 O24'
_cell_volume 571.26707272
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25172422 1.0
O O17 1 0.00000000 0.00000000 0.74827578 1.0
O O18 1 0.00000000 0.75172422 0.50000000 1.0
O O19 1 0.00000000 0.24827578 0.50000000 1.0
O O20 1 0.74827578 0.00000000 0.00000000 1.0
O O21 1 0.75172422 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75172422 1.0
O O23 1 0.00000000 0.50000000 0.24827578 1.0
O O24 1 0.00000000 0.25172422 0.00000000 1.0
O O25 1 0.00000000 0.74827578 0.00000000 1.0
O O26 1 0.74827578 0.50000000 0.50000000 1.0
O O27 1 0.75172422 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75172422 1.0
O O29 1 0.50000000 0.00000000 0.24827578 1.0
O O30 1 0.50000000 0.75172422 0.00000000 1.0
O O31 1 0.50000000 0.24827578 0.00000000 1.0
O O32 1 0.24827578 0.00000000 0.50000000 1.0
O O33 1 0.25172422 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25172422 1.0
O O35 1 0.50000000 0.50000000 0.74827578 1.0
O O36 1 0.50000000 0.25172422 0.50000000 1.0
O O37 1 0.50000000 0.74827578 0.50000000 1.0
O O38 1 0.24827578 0.50000000 0.00000000 1.0
O O39 1 0.25172422 0.50000000 0.50000000 1.0
| [
[
1.6937167271193576,
1.1976385831551823,
2.933603425
],
[
5.0811501813580735,
3.5929157494655484,
8.800810275
],
[
0,
0,
0
],
[
3.3874334542387157,
2.395277166310365,
5.867206849999999
],
[
2.546415771189504,
3.584655779874157,
4.410521492... | [
[
5.081150181358073,
0,
2.933603425
],
[
1.693716727119359,
4.790554332620731,
2.933603425
],
[
0,
0,
5.867206849999999
]
] | [
56,
38,
72,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.441589 | 0 | 0.054264 | 216 | 216 | [
"Ba",
"Hf",
"Nb",
"O",
"Sr"
] |
mp-11156 | mp-11156 | TmMgGa | # generated using pymatgen
data_TmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20578760
_cell_length_b 7.20578760
_cell_length_c 4.40551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999632
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgGa
_chemical_formula_sum 'Tm3 Mg3 Ga3'
_cell_volume 198.10281166
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.57231300 0.00000000 1
Tm Tm1 1 0.42768700 0.42768700 0.00000000 1
Tm Tm2 1 0.57231300 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.24375000 0.50000000 1
Mg Mg4 1 0.75625000 0.75625000 0.50000000 1
Mg Mg5 1 0.24375000 0.00000000 0.50000000 1
Ga Ga6 1 0.66666700 0.33333300 0.50000000 1
Ga Ga7 1 0.33333300 0.66666700 0.50000000 1
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TmMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20578760
_cell_length_b 7.20578760
_cell_length_c 4.40551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgGa
_chemical_formula_sum 'Tm3 Mg3 Ga3'
_cell_volume 198.10280434
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.57231300 0.00000000 1.0
Tm Tm1 1 0.42768700 0.42768700 0.00000000 1.0
Tm Tm2 1 0.57231300 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24375000 0.50000000 1.0
Mg Mg4 1 0.75625000 0.75625000 0.50000000 1.0
Mg Mg5 1 0.24375000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga7 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
4.405519000000003,
6.240395347281971,
0.5210717179099673
],
[
4.405519000000002,
3.571459382388987,
-2.0619831887475053
],
[
4.405519000000001,
2.6689359648929845,
1.5409106692198722
],
[
2.202759500000002,
6.240395347281971,
-1.8464834733088327
],
[... | [
[
4.405519,
0,
2.6976023709664243e-16
],
[
2.3891782295533125e-15,
6.240395347281971,
-3.6028942008088327
],
[
0,
0,
7.2057876
]
] | [
69,
69,
69,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.472906 | 0 | 0 | 189 | 189 | [
"Ga",
"Mg",
"Tm"
] |
mp-1079540 | mp-1079540 | La(SbPd)2 | # generated using pymatgen
data_La(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70101700
_cell_length_b 4.70101700
_cell_length_c 10.56017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SbPd)2
_chemical_formula_sum 'La2 Sb4 Pd4'
_cell_volume 233.37525193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.24125800 1
La La1 1 0.50000000 0.00000000 0.75874200 1
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.50000000 0.87214900 1
Sb Sb5 1 0.50000000 0.00000000 0.12785100 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1
Pd Pd8 1 0.00000000 0.50000000 0.62449100 1
Pd Pd9 1 0.50000000 0.00000000 0.37550900 1
| # generated using pymatgen
data_La(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70101700
_cell_length_b 4.70101700
_cell_length_c 10.56017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SbPd)2
_chemical_formula_sum 'La2 Sb4 Pd4'
_cell_volume 233.37525193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.24125800 1.0
La La1 1 0.50000000 0.00000000 0.75874200 1.0
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.87214900 1.0
Sb Sb5 1 0.50000000 0.00000000 0.12785100 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.62449100 1.0
Pd Pd9 1 0.50000000 0.00000000 0.37550900 1.0
| [
[
-1.4392713554468233e-16,
2.3505085,
2.5477269414080004
],
[
2.3505085,
0,
8.012449058592
],
[
0,
0,
5.280088
],
[
2.3505085,
2.3505085,
5.280088
],
[
-1.4392713554468233e-16,
2.3505085,
9.210046938224
],
[
2.3505085,
0,
1.... | [
[
4.701017,
0,
2.8785427108936465e-16
],
[
-2.8785427108936465e-16,
4.701017,
2.8785427108936465e-16
],
[
0,
0,
10.560176
]
] | [
57,
57,
51,
51,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.972035 | 0 | 0 | 129 | 129 | [
"La",
"Pd",
"Sb"
] |
mp-1222062 | mp-1222062 | MnCdCu4(GeSe4)2 | # generated using pymatgen
data_MnCdCu4(GeSe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63714415
_cell_length_b 6.91604877
_cell_length_c 8.13552300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.21971740
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdCu4(GeSe4)2
_chemical_formula_sum 'Mn1 Cd1 Cu4 Ge2 Se8'
_cell_volume 373.44064187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.30327300 0.34033500 0.00000000 1
Cd Cd1 1 0.80400900 0.65986300 0.50000000 1
Cu Cu2 1 0.30383100 0.82493800 0.24784700 1
Cu Cu3 1 0.30383100 0.82493800 0.75215300 1
Cu Cu4 1 0.80051100 0.17700400 0.24770100 1
Cu Cu5 1 0.80051100 0.17700400 0.75229900 1
Ge Ge6 1 0.30755200 0.32306600 0.50000000 1
Ge Ge7 1 0.80738900 0.67334100 0.00000000 1
Se Se8 1 0.43526700 0.15755400 0.25534000 1
Se Se9 1 0.43526700 0.15755400 0.74466000 1
Se Se10 1 0.93892900 0.85051000 0.23410900 1
Se Se11 1 0.93892900 0.85051000 0.76589100 1
Se Se12 1 0.94105600 0.29806600 0.50000000 1
Se Se13 1 0.43806300 0.68300300 0.00000000 1
Se Se14 1 0.40116600 0.66347500 0.50000000 1
Se Se15 1 0.92041500 0.33883900 0.00000000 1
| # generated using pymatgen
data_MnCdCu4(GeSe4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63714415
_cell_length_b 8.13552300
_cell_length_c 6.91604877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21971740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdCu4(GeSe4)2
_chemical_formula_sum 'Mn1 Cd1 Cu4 Ge2 Se8'
_cell_volume 373.44064210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.69672700 0.00000000 0.65966500 1.0
Cd Cd1 1 0.19599100 0.50000000 0.34013700 1.0
Cu Cu2 1 0.69616900 0.24784700 0.17506200 1.0
Cu Cu3 1 0.69616900 0.75215300 0.17506200 1.0
Cu Cu4 1 0.19948900 0.24770100 0.82299600 1.0
Cu Cu5 1 0.19948900 0.75229900 0.82299600 1.0
Ge Ge6 1 0.69244800 0.50000000 0.67693400 1.0
Ge Ge7 1 0.19261100 0.00000000 0.32665900 1.0
Se Se8 1 0.56473300 0.25534000 0.84244600 1.0
Se Se9 1 0.56473300 0.74466000 0.84244600 1.0
Se Se10 1 0.06107100 0.23410900 0.14949000 1.0
Se Se11 1 0.06107100 0.76589100 0.14949000 1.0
Se Se12 1 0.05894400 0.50000000 0.70193400 1.0
Se Se13 1 0.56193700 0.00000000 0.31699700 1.0
Se Se14 1 0.59883400 0.50000000 0.33652500 1.0
Se Se15 1 0.07958500 0.00000000 0.66116100 1.0
| [
[
4.6333037418283265,
2.3537561512982554,
4.2728239048003875e-16
],
[
1.3183211046020047,
4.563611133924282,
4.0677615
],
[
4.6424526351142115,
5.705269490177854,
6.119158031019
],
[
4.6424526351142115,
5.705269490177854,
2.0163649689810006
],
[
1.... | [
[
6.63714415,
0,
4.06407866938854e-16
],
[
0.026521543864946817,
6.915997917634846,
4.234858494463744e-16
],
[
0,
0,
8.135523
]
] | [
25,
48,
29,
29,
29,
29,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.546399 | 0 | 0 | 6 | 6 | [
"Cd",
"Cu",
"Ge",
"Mn",
"Se"
] |
mp-985705 | mp-985705 | CeAgAs2 | # generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08587872
_cell_length_b 4.08587872
_cell_length_c 20.44765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02127903
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgAs2
_chemical_formula_sum 'Ce4 Ag4 As8'
_cell_volume 341.36135845
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25691700 0.25691700 0.38864500 1
Ce Ce1 1 0.74308300 0.74308300 0.61135500 1
Ce Ce2 1 0.75691700 0.75691700 0.11135500 1
Ce Ce3 1 0.24308300 0.24308300 0.88864500 1
Ag Ag4 1 0.23808500 0.73808500 0.75000000 1
Ag Ag5 1 0.26191500 0.76191500 0.25000000 1
Ag Ag6 1 0.76191500 0.26191500 0.25000000 1
Ag Ag7 1 0.73808500 0.23808500 0.75000000 1
As As8 1 0.74127700 0.74127700 0.84347300 1
As As9 1 0.25872300 0.25872300 0.15652700 1
As As10 1 0.24127700 0.24127700 0.65652700 1
As As11 1 0.75872300 0.75872300 0.34347300 1
As As12 1 0.25291500 0.74708500 0.00000000 1
As As13 1 0.24708500 0.75291500 0.50000000 1
As As14 1 0.74708500 0.25291500 0.00000000 1
As As15 1 0.75291500 0.24708500 0.50000000 1
| # generated using pymatgen
data_CeAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77723200
_cell_length_b 5.77937800
_cell_length_c 20.44765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgAs2
_chemical_formula_sum 'Ce8 Ag8 As16'
_cell_volume 682.72271700
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25691700 0.00000000 0.38864500 1.0
Ce Ce1 1 0.74308300 0.00000000 0.61135500 1.0
Ce Ce2 1 0.75691700 0.00000000 0.11135500 1.0
Ce Ce3 1 0.24308300 0.00000000 0.88864500 1.0
Ce Ce4 1 0.75691700 0.50000000 0.38864500 1.0
Ce Ce5 1 0.24308300 0.50000000 0.61135500 1.0
Ce Ce6 1 0.25691700 0.50000000 0.11135500 1.0
Ce Ce7 1 0.74308300 0.50000000 0.88864500 1.0
Ag Ag8 1 0.48808500 0.75000000 0.75000000 1.0
Ag Ag9 1 0.51191500 0.75000000 0.25000000 1.0
Ag Ag10 1 0.51191500 0.25000000 0.25000000 1.0
Ag Ag11 1 0.48808500 0.25000000 0.75000000 1.0
Ag Ag12 1 0.98808500 0.25000000 0.75000000 1.0
Ag Ag13 1 0.01191500 0.25000000 0.25000000 1.0
Ag Ag14 1 0.01191500 0.75000000 0.25000000 1.0
Ag Ag15 1 0.98808500 0.75000000 0.75000000 1.0
As As16 1 0.74127700 0.00000000 0.84347300 1.0
As As17 1 0.25872300 0.00000000 0.15652700 1.0
As As18 1 0.24127700 0.00000000 0.65652700 1.0
As As19 1 0.75872300 0.00000000 0.34347300 1.0
As As20 1 0.50000000 0.75291500 0.00000000 1.0
As As21 1 0.50000000 0.74708500 0.50000000 1.0
As As22 1 0.50000000 0.24708500 0.00000000 1.0
As As23 1 0.50000000 0.25291500 0.50000000 1.0
As As24 1 0.24127700 0.50000000 0.84347300 1.0
As As25 1 0.75872300 0.50000000 0.15652700 1.0
As As26 1 0.74127700 0.50000000 0.65652700 1.0
As As27 1 0.25872300 0.50000000 0.34347300 1.0
As As28 1 0.00000000 0.25291500 0.00000000 1.0
As As29 1 0.00000000 0.24708500 0.50000000 1.0
As As30 1 0.00000000 0.74708500 0.00000000 1.0
As As31 1 0.00000000 0.75291500 0.50000000 1.0
| [
[
3.0365368758341336,
1.049731630711552,
7.94687771154
],
[
1.050859295095052,
3.036146807506051,
12.500774288459999
],
[
0.9943562412987267,
3.0926708498203537,
2.27694828846
],
[
3.09303992963046,
0.9932075883972495,
18.170703711540003
],
[
1.070... | [
[
4.08587872,
0,
2.5018791480761424e-16
],
[
0.0015174509291857761,
4.085878438217603,
2.5018791480761424e-16
],
[
0,
0,
20.447652
]
] | [
58,
58,
58,
58,
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.785545 | 0 | 0 | 64 | 64 | [
"Ag",
"As",
"Ce"
] |
mp-1321594 | mp-1321594 | Li3CrO4 | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99270029
_cell_length_b 5.13126849
_cell_length_c 5.80717236
_cell_angle_alpha 90.01684746
_cell_angle_beta 90.02680876
_cell_angle_gamma 110.50683754
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrO4
_chemical_formula_sum 'Li6 Cr2 O8'
_cell_volume 139.34554792
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75569800 0.98169100 0.37108500 1
Li Li1 1 0.25570400 0.98246000 0.62902300 1
Li Li2 1 0.74771600 0.51336000 0.61792900 1
Li Li3 1 0.24639200 0.51219400 0.38098600 1
Li Li4 1 0.75763800 0.49978300 0.12240100 1
Li Li5 1 0.25783600 0.49927600 0.87732000 1
Cr Cr6 1 0.26841200 0.00987600 0.15308100 1
Cr Cr7 1 0.76832500 0.01036000 0.84714800 1
O O8 1 0.96954100 0.24149700 0.64491900 1
O O9 1 0.46967100 0.24172300 0.35503000 1
O O10 1 0.52205000 0.76131300 0.64877600 1
O O11 1 0.02226800 0.76158000 0.35157000 1
O O12 1 0.49819000 0.21015900 0.89237800 1
O O13 1 0.99807100 0.21038300 0.10799100 1
O O14 1 0.98138500 0.78245500 0.88937300 1
O O15 1 0.48110200 0.78188900 0.11098800 1
| # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99270029
_cell_length_b 5.80717236
_cell_length_c 5.13126849
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.50683754
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrO4
_chemical_formula_sum 'Li6 Cr2 O8'
_cell_volume 139.34557972
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24430200 0.62902950 0.01830900 1.0
Li Li1 1 0.74430200 0.37097050 0.01830900 1.0
Li Li2 1 0.25228400 0.38218550 0.48664000 1.0
Li Li3 1 0.75228400 0.61781450 0.48664000 1.0
Li Li4 1 0.24236200 0.87771350 0.50021700 1.0
Li Li5 1 0.74236200 0.12228650 0.50021700 1.0
Cr Cr6 1 0.73158800 0.84703350 0.99012400 1.0
Cr Cr7 1 0.23158800 0.15296650 0.99012400 1.0
O O8 1 0.03045900 0.35519550 0.75850300 1.0
O O9 1 0.53045900 0.64480450 0.75850300 1.0
O O10 1 0.47795000 0.35133850 0.23868700 1.0
O O11 1 0.97795000 0.64866150 0.23868700 1.0
O O12 1 0.50181000 0.10773650 0.78984100 1.0
O O13 1 0.00181000 0.89226350 0.78984100 1.0
O O14 1 0.01861500 0.11074150 0.21754500 1.0
O O15 1 0.51861500 0.88925850 0.21754500 1.0
| [
[
2.0083025853342633,
4.7181065197353815,
2.1517079846980085
],
[
-0.4893996711946435,
4.721802411735692,
3.650765279607008
],
[
2.8103144960350255,
2.4672602305321694,
3.5858989111195196
],
[
0.3094502711097683,
2.4616563162638188,
2.211102967899758
],
... | [
[
4.992699743470409,
0,
-0.002336090024083564
],
[
-1.7975825645817651,
4.806101430832494,
-0.0015088168818614806
],
[
0,
0,
5.80717236
]
] | [
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.111163 | 1.0152 | 0.068997 | 7 | 7 | [
"Cr",
"Li",
"O"
] |
mp-753509 | mp-753509 | Li3MnOF4 | # generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73877705
_cell_length_b 5.46102944
_cell_length_c 10.33381987
_cell_angle_alpha 91.46855356
_cell_angle_beta 89.99897503
_cell_angle_gamma 69.96897607
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnOF4
_chemical_formula_sum 'Li6 Mn2 O2 F8'
_cell_volume 198.15425743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.16918700 0.66197100 0.36291700 1
Li Li1 1 0.66913100 0.66212600 0.86306900 1
Li Li2 1 0.64858000 0.70365000 0.16194900 1
Li Li3 1 0.14873800 0.70335200 0.66202500 1
Li Li4 1 0.86558700 0.26837300 0.31194200 1
Li Li5 1 0.36558300 0.26834400 0.81197000 1
Mn Mn6 1 0.48936400 0.02138800 0.51450200 1
Mn Mn7 1 0.98894800 0.02207800 0.01434500 1
O O8 1 0.02409000 0.95170700 0.49676600 1
O O9 1 0.52379100 0.95220500 0.99678200 1
F F10 1 0.09491700 0.81067000 0.17624300 1
F F11 1 0.59501600 0.81051400 0.67640900 1
F F12 1 0.82801400 0.34286100 0.13393700 1
F F13 1 0.32822400 0.34251800 0.63392900 1
F F14 1 0.67231500 0.65581700 0.35859200 1
F F15 1 0.17238200 0.65574800 0.85875000 1
F F16 1 0.37518700 0.24937600 0.36093700 1
F F17 1 0.87505100 0.24964900 0.86093900 1
| # generated using pymatgen
data_Li3MnOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26135420
_cell_length_b 3.73877705
_cell_length_c 7.18151596
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.01107030
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnOF4
_chemical_formula_sum 'Li6 Mn2 O2 F8'
_cell_volume 198.15426250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.46800875 0.00000000 0.27401400 1.0
Li Li1 1 0.68974100 0.50000000 0.67602600 1.0
Li Li2 1 0.32220075 0.50000000 0.37608800 1.0
Li Li3 1 0.96800875 0.50000000 0.27401400 1.0
Li Li4 1 0.18974100 0.00000000 0.67602600 1.0
Li Li5 1 0.82220075 0.00000000 0.37608800 1.0
Mn Mn6 1 0.49642050 0.50000000 0.97115300 1.0
Mn Mn7 1 0.99642050 0.00000000 0.97115300 1.0
O O8 1 0.47918150 0.00000000 0.00645200 1.0
O O9 1 0.97918150 0.50000000 0.00645200 1.0
F F10 1 0.72894750 0.00000000 0.64734800 1.0
F F11 1 0.53738925 0.50000000 0.73213400 1.0
F F12 1 0.46919775 0.50000000 0.28265800 1.0
F F13 1 0.26379575 0.00000000 0.27812400 1.0
F F14 1 0.22894750 0.50000000 0.64734800 1.0
F F15 1 0.03738925 0.00000000 0.73213400 1.0
F F16 1 0.96919775 0.00000000 0.28265800 1.0
F F17 1 0.76379575 0.50000000 0.27812400 1.0
| [
[
1.8679661461302457,
3.3950948851969525,
6.676203899997176
],
[
3.7372741050876956,
3.395889844050445,
1.5077783631129056
],
[
3.736436456040735,
3.6088567565177865,
8.758839092639935
],
[
1.867014632326969,
3.6073283840123613,
3.5910686279438706
],
[... | [
[
3.7387770494017576,
0,
0.00006688336113510595
],
[
1.8682140932988818,
5.128766796728184,
0.14002372163962556
],
[
0,
0,
10.33381987
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.83119 | 1.3095 | 0.075133 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-10078 | mp-10078 | TbTiGe | # generated using pymatgen
data_TbTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28394693
_cell_length_b 8.28394693
_cell_length_c 8.28394693
_cell_angle_alpha 151.59543914
_cell_angle_beta 151.59543914
_cell_angle_gamma 40.60439211
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiGe
_chemical_formula_sum 'Tb2 Ti2 Ge2'
_cell_volume 128.37339568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.67414600 0.67414600 0.00000000 1
Tb Tb1 1 0.32585400 0.32585400 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
Ge Ge4 1 0.12182000 0.12182000 0.00000000 1
Ge Ge5 1 0.87818000 0.87818000 0.00000000 1
| # generated using pymatgen
data_TbTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06486600
_cell_length_b 4.06486600
_cell_length_c 15.53862400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiGe
_chemical_formula_sum 'Tb4 Ti4 Ge4'
_cell_volume 256.74679130
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.82585400 1.0
Tb Tb1 1 0.00000000 0.00000000 0.67414600 1.0
Tb Tb2 1 0.00000000 0.00000000 0.32585400 1.0
Tb Tb3 1 0.50000000 0.50000000 0.17414600 1.0
Ti Ti4 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.87818000 1.0
Ge Ge9 1 0.50000000 0.50000000 0.62182000 1.0
Ge Ge10 1 0.50000000 0.50000000 0.37818000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.12182000 1.0
| [
[
2.486404288709719,
2.6511023338241984,
1.540582862972603
],
[
1.2018239121691987,
1.2814320635084242,
4.748767078880976
],
[
1.9703128754904375,
6.908438483289645e-18,
-0.4986492470626931
],
[
3.814426975929896,
1.9662671986663114,
6.787999188864097
],... | [
[
3.940625750980875,
0,
-0.9972984941253862
],
[
-0.25239755010195775,
3.9325343973326228,
-0.9972984940210351
],
[
0,
0,
8.28394693
]
] | [
65,
65,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.661789 | 0 | 0.022397 | 139 | 139 | [
"Tb",
"Ti",
"Ge"
] |
mp-1094605 | mp-1094605 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89351599
_cell_length_b 5.89351599
_cell_length_c 5.89351632
_cell_angle_alpha 55.72565871
_cell_angle_beta 55.72565871
_cell_angle_gamma 55.72565311
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 130.39569057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.16630100 0.16630100 0.16630100 1
Li Li1 1 0.83369900 0.83369900 0.83369900 1
Mg Mg2 1 0.33149200 0.00000000 0.66850800 1
Mg Mg3 1 0.66850800 0.33149200 0.00000000 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.66850800 0.33149200 1
| # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50874433
_cell_length_b 5.50874433
_cell_length_c 14.88499218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li6 Mg12'
_cell_volume 391.18705613
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.83296767 1.0
Li Li1 1 0.00000000 0.00000000 0.83369900 1.0
Li Li2 1 0.00000000 0.00000000 0.16630100 1.0
Li Li3 1 0.66666667 0.33333333 0.16703233 1.0
Li Li4 1 0.66666667 0.33333333 0.49963433 1.0
Li Li5 1 0.33333333 0.66666667 0.50036567 1.0
Mg Mg6 1 0.33149200 0.33149200 0.00000000 1.0
Mg Mg7 1 0.66850800 0.00000000 0.00000000 1.0
Mg Mg8 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg9 1 0.00000000 0.66850800 0.00000000 1.0
Mg Mg10 1 0.99815867 0.66482533 0.33333333 1.0
Mg Mg11 1 0.33517467 0.33333333 0.33333333 1.0
Mg Mg12 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg13 1 0.66666667 0.00184133 0.33333333 1.0
Mg Mg14 1 0.66482533 0.99815867 0.66666667 1.0
Mg Mg15 1 0.00184133 0.66666667 0.66666667 1.0
Mg Mg16 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg17 1 0.33333333 0.33517467 0.66666667 1.0
| [
[
1.1016873733376558,
0.7555179887894263,
3.8095228897025293
],
[
5.5229713679667,
3.7875574514630452,
7.23308779713525
],
[
0.5816187630343651,
1.5059931638401725,
0.8534417949258943
],
[
2.787332263948776,
3.0370822764123,
2.5745471834188893
],
[
... | [
[
4.870110326759314,
0,
2.574547183418889
],
[
1.754548414545042,
4.543075440252472,
2.574547183418889
],
[
0,
0,
5.89351632
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.026843 | 0 | 0.03052 | 155 | 155 | [
"Li",
"Mg"
] |
mp-1030106 | mp-1030106 | Te4MoW | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55956053
_cell_length_b 3.55956053
_cell_length_c 40.10774500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4MoW
_chemical_formula_sum 'Te8 Mo2 W2'
_cell_volume 440.10023338
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.95136900 1
Te Te1 1 0.33333300 0.66666700 0.32692700 1
Te Te2 1 0.66666700 0.33333300 0.67307300 1
Te Te3 1 0.66666700 0.33333300 0.04863100 1
Te Te4 1 0.66666700 0.33333300 0.76333400 1
Te Te5 1 0.66666700 0.33333300 0.13923900 1
Te Te6 1 0.33333300 0.66666700 0.86076100 1
Te Te7 1 0.33333300 0.66666700 0.23666600 1
Mo Mo8 1 0.33333300 0.66666700 0.71818800 1
Mo Mo9 1 0.66666700 0.33333300 0.28181200 1
W W10 1 0.33333300 0.66666700 0.09392900 1
W W11 1 0.66666700 0.33333300 0.90607100 1
| # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55956053
_cell_length_b 3.55956053
_cell_length_c 40.10774500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4MoW
_chemical_formula_sum 'Te8 Mo2 W2'
_cell_volume 440.10027682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.95136900 1.0
Te Te1 1 0.33333333 0.66666667 0.32692700 1.0
Te Te2 1 0.66666667 0.33333333 0.67307300 1.0
Te Te3 1 0.66666667 0.33333333 0.04863100 1.0
Te Te4 1 0.66666667 0.33333333 0.76333400 1.0
Te Te5 1 0.66666667 0.33333333 0.13923900 1.0
Te Te6 1 0.33333333 0.66666667 0.86076100 1.0
Te Te7 1 0.33333333 0.66666667 0.23666600 1.0
Mo Mo8 1 0.33333333 0.66666667 0.71818800 1.0
Mo Mo9 1 0.66666667 0.33333333 0.28181200 1.0
W W10 1 0.33333333 0.66666667 0.09392900 1.0
W W11 1 0.66666667 0.33333333 0.90607100 1.0
| [
[
1.7797799992144663,
1.0275566662465785,
1.9504797470950044
],
[
1.7797799992144663,
1.0275566662465785,
26.995440250385002
],
[
9.295941792944596e-16,
2.055113332493157,
13.112304749615
],
[
9.295941792944596e-16,
2.055113332493157,
38.157265252905006
... | [
[
3.559559998428931,
0,
1.0083412814805445e-15
],
[
-1.7797799992144647,
3.082669998739736,
2.179602204717878e-16
],
[
0,
0,
40.107745
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
74,
74
] | [
1,
1,
1
] | -0.459263 | 1.1767 | 0.012694 | 164 | 164 | [
"Mo",
"Te",
"W"
] |
mp-30034 | mp-30034 | MgBr2 | # generated using pymatgen
data_MgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88475207
_cell_length_b 3.88475207
_cell_length_c 7.02612200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000119
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBr2
_chemical_formula_sum 'Mg1 Br2'
_cell_volume 91.82753503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.33333300 0.66666700 0.21464800 1
Br Br2 1 0.66666700 0.33333300 0.78535200 1
| # generated using pymatgen
data_MgBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88475207
_cell_length_b 3.88475207
_cell_length_c 7.02612200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBr2
_chemical_formula_sum 'Mg1 Br2'
_cell_volume 91.82753614
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Br Br1 1 0.33333333 0.66666667 0.21464800 1.0
Br Br2 1 0.66666667 0.33333333 0.78535200 1.0
| [
[
0,
0,
0
],
[
1.9423760000627859,
1.1214313333983976,
5.517978964944001
],
[
-5.138390453916535e-16,
2.2428626667967957,
1.5081430350560001
]
] | [
[
3.8847520001255718,
0,
1.1004606782213609e-15
],
[
-1.9423760000627865,
3.3642940001951933,
2.378724594003277e-16
],
[
0,
0,
7.026122
]
] | [
12,
35,
35
] | [
1,
1,
1
] | -1.863771 | 4.4603 | 0 | 164 | 164 | [
"Mg",
"Br"
] |
mp-865838 | mp-865838 | LiSiRu2 | # generated using pymatgen
data_LiSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10890700
_cell_length_b 4.10890700
_cell_length_c 4.10890700
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiRu2
_chemical_formula_sum 'Li1 Si1 Ru2'
_cell_volume 49.05281505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LiSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81087201
_cell_length_b 5.81087201
_cell_length_c 5.81087201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiRu2
_chemical_formula_sum 'Li4 Si4 Ru8'
_cell_volume 196.21126081
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.372278562525137,
1.677454258425001,
4.108907
],
[
0,
0,
0
],
[
3.558417843787706,
2.5161813876375003,
6.1633605
],
[
1.186139281262569,
0.838727129212501,
2.054453500000001
]
] | [
[
3.5584178437877068,
0,
2.0544534999999997
],
[
1.186139281262568,
3.3549085168499997,
2.0544535
],
[
0,
0,
4.108906999999999
]
] | [
3,
14,
44,
44
] | [
1,
1,
1
] | -0.352924 | 0 | 0 | 225 | 225 | [
"Li",
"Ru",
"Si"
] |
mp-1223316 | mp-1223316 | KTi3AlO8 | # generated using pymatgen
data_KTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97209700
_cell_length_b 7.29486879
_cell_length_c 7.31308613
_cell_angle_alpha 92.43104274
_cell_angle_beta 101.66656845
_cell_angle_gamma 78.17209414
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi3AlO8
_chemical_formula_sum 'K1 Ti3 Al1 O8'
_cell_volume 151.98280996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.15031600 0.00552000 0.00455400 1
Ti Ti1 1 0.32748800 0.51231000 0.16914400 1
Ti Ti2 1 0.86280300 0.80465100 0.52369500 1
Ti Ti3 1 0.14642600 0.18521000 0.48925700 1
Al Al4 1 0.67544600 0.48382900 0.81596200 1
O O5 1 0.96980700 0.37373600 0.29068500 1
O O6 1 0.05344600 0.61955900 0.70723500 1
O O7 1 0.67594300 0.29930300 0.62861900 1
O O8 1 0.34230600 0.70862500 0.37299400 1
O O9 1 0.71101800 0.64330800 0.04278100 1
O O10 1 0.30576100 0.36196300 0.94714100 1
O O11 1 0.66913200 0.05262800 0.36207800 1
O O12 1 0.36010800 0.94935800 0.64585400 1
| # generated using pymatgen
data_KTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97209700
_cell_length_b 7.29111910
_cell_length_c 7.31308613
_cell_angle_alpha 87.70807429
_cell_angle_beta 101.66656845
_cell_angle_gamma 101.68636670
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi3AlO8
_chemical_formula_sum 'K1 Ti3 Al1 O8'
_cell_volume 151.98281020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.15583600 0.00552000 0.00455400 1.0
Ti Ti1 1 0.83979800 0.51231000 0.16914400 1.0
Ti Ti2 1 0.66745400 0.80465100 0.52369500 1.0
Ti Ti3 1 0.33163600 0.18521000 0.48925700 1.0
Al Al4 1 0.15927500 0.48382900 0.81596200 1.0
O O5 1 0.34354300 0.37373600 0.29068500 1.0
O O6 1 0.67300500 0.61955900 0.70723500 1.0
O O7 1 0.97524600 0.29930300 0.62861900 1.0
O O8 1 0.05093100 0.70862500 0.37299400 1.0
O O9 1 0.35432600 0.64330800 0.04278100 1.0
O O10 1 0.66772400 0.36196300 0.94714100 1.0
O O11 1 0.72176000 0.05262800 0.36207800 1.0
O O12 1 0.30946600 0.94935800 0.64585400 1.0
| [
[
1.893395023048072,
7.100565429175633,
7.6634100913373295
],
[
3.1504724020788664,
3.48209592365323,
6.723044668084294
],
[
2.225581342667208,
1.394787583484867,
3.9413625171437077
],
[
2.1449410547759222,
5.817582762889162,
4.1719981942551385
],
[
... | [
[
2.91069635417754,
0,
0.6010052505482615
],
[
1.4477955775867397,
7.139978108333635,
0.2915790175256518
],
[
0,
0,
7.31308613
]
] | [
19,
22,
22,
22,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.326287 | 2.5699 | 0.039109 | 1 | 1 | [
"Al",
"K",
"O",
"Ti"
] |
mp-1185181 | mp-1185181 | LaEuPt2 | # generated using pymatgen
data_LaEuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13657498
_cell_length_b 5.13657498
_cell_length_c 5.13657498
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuPt2
_chemical_formula_sum 'La1 Eu1 Pt2'
_cell_volume 95.83097308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LaEuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26421400
_cell_length_b 7.26421400
_cell_length_c 7.26421400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaEuPt2
_chemical_formula_sum 'La4 Eu4 Pt8'
_cell_volume 383.32389246
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.965602947415696,
2.096997954424451,
5.136574979999999
],
[
4.448404421123544,
3.1454969316366768,
7.704862469999999
],
[
1.4828014737078483,
1.0484989772122264,
2.568287490000001
]
] | [
[
4.448404421123544,
0,
2.56828749
],
[
1.482801473707848,
4.193995908848902,
2.56828749
],
[
0,
0,
5.136574979999999
]
] | [
57,
63,
78,
78
] | [
1,
1,
1
] | -1.01215 | 0 | 0.033654 | 225 | 225 | [
"Eu",
"La",
"Pt"
] |
mp-8449 | mp-8449 | Rb2Li2SiO4 | # generated using pymatgen
data_Rb2Li2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52019100
_cell_length_b 5.70473744
_cell_length_c 8.85005618
_cell_angle_alpha 83.68469101
_cell_angle_beta 75.39356392
_cell_angle_gamma 85.70638505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Li2SiO4
_chemical_formula_sum 'Rb4 Li4 Si2 O8'
_cell_volume 267.73333836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.47674900 0.85054000 0.73129500 1
Rb Rb1 1 0.52325100 0.14946000 0.26870500 1
Rb Rb2 1 0.79213500 0.72843900 0.01794800 1
Rb Rb3 1 0.20786500 0.27156100 0.98205200 1
Li Li4 1 0.93209300 0.18848900 0.43817400 1
Li Li5 1 0.06790700 0.81151100 0.56182600 1
Li Li6 1 0.69703300 0.59338600 0.41842500 1
Li Li7 1 0.30296700 0.40661400 0.58157500 1
Si Si8 1 0.14563000 0.68753200 0.28151000 1
Si Si9 1 0.85437000 0.31246800 0.71849000 1
O O10 1 0.99860300 0.55778900 0.72000900 1
O O11 1 0.00139700 0.44221100 0.27999100 1
O O12 1 0.91843500 0.86708600 0.38085100 1
O O13 1 0.08156500 0.13291400 0.61914900 1
O O14 1 0.27077200 0.79735400 0.10244300 1
O O15 1 0.72922800 0.20264600 0.89755700 1
O O16 1 0.35660200 0.64115500 0.39037600 1
O O17 1 0.64339800 0.35884500 0.60962400 1
| # generated using pymatgen
data_Rb2Li2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52019100
_cell_length_b 5.70473744
_cell_length_c 8.85005618
_cell_angle_alpha 83.68469101
_cell_angle_beta 75.39356392
_cell_angle_gamma 85.70638505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Li2SiO4
_chemical_formula_sum 'Rb4 Li4 Si2 O8'
_cell_volume 267.73333824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.47674900 0.85054000 0.73129500 1.0
Rb Rb1 1 0.52325100 0.14946000 0.26870500 1.0
Rb Rb2 1 0.79213500 0.72843900 0.01794800 1.0
Rb Rb3 1 0.20786500 0.27156100 0.98205200 1.0
Li Li4 1 0.93209300 0.18848900 0.43817400 1.0
Li Li5 1 0.06790700 0.81151100 0.56182600 1.0
Li Li6 1 0.69703300 0.59338600 0.41842500 1.0
Li Li7 1 0.30296700 0.40661400 0.58157500 1.0
Si Si8 1 0.14563000 0.68753200 0.28151000 1.0
Si Si9 1 0.85437000 0.31246800 0.71849000 1.0
O O10 1 0.99860300 0.55778900 0.72000900 1.0
O O11 1 0.00139700 0.44221100 0.27999100 1.0
O O12 1 0.91843500 0.86708600 0.38085100 1.0
O O13 1 0.08156500 0.13291400 0.61914900 1.0
O O14 1 0.27077200 0.79735400 0.10244300 1.0
O O15 1 0.72922800 0.20264600 0.89755700 1.0
O O16 1 0.35660200 0.64115500 0.39037600 1.0
O O17 1 0.64339800 0.35884500 0.60962400 1.0
| [
[
2.7829973393518475,
4.816869908936783,
7.6694015773445905
],
[
2.8366181891446205,
0.8464380000819381,
3.200246128179174
],
[
4.433797333241262,
4.125374349937688,
1.7186593977047728
],
[
1.1858181952552056,
1.537933559081033,
9.150988307818992
],
[
... | [
[
5.341783114776809,
0,
1.3920710582317173
],
[
0.27783241371965917,
5.663307909018721,
0.6275204672920474
],
[
0,
0,
8.85005618
]
] | [
37,
37,
37,
37,
3,
3,
3,
3,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.497921 | 3.8801 | 0 | 2 | 2 | [
"Li",
"O",
"Rb",
"Si"
] |
mp-1114609 | mp-1114609 | Rb2TlSbCl6 | # generated using pymatgen
data_Rb2TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05400139
_cell_length_b 8.05400139
_cell_length_c 8.05400139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlSbCl6
_chemical_formula_sum 'Rb2 Tl1 Sb1 Cl6'
_cell_volume 369.41974413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76644600 0.23355400 0.23355400 1
Cl Cl5 1 0.23355400 0.23355400 0.76644600 1
Cl Cl6 1 0.23355400 0.76644600 0.76644600 1
Cl Cl7 1 0.23355400 0.76644600 0.23355400 1
Cl Cl8 1 0.76644600 0.23355400 0.76644600 1
Cl Cl9 1 0.76644600 0.76644600 0.23355400 1
| # generated using pymatgen
data_Rb2TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39007800
_cell_length_b 11.39007800
_cell_length_c 11.39007800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlSbCl6
_chemical_formula_sum 'Rb8 Tl4 Sb4 Cl24'
_cell_volume 1477.67897539
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23355400 0.00000000 1.0
Cl Cl17 1 0.73355400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76644600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73355400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26644600 1.0
Cl Cl21 1 0.76644600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73355400 0.50000000 1.0
Cl Cl23 1 0.73355400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26644600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23355400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76644600 1.0
Cl Cl27 1 0.76644600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23355400 0.50000000 1.0
Cl Cl29 1 0.23355400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76644600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23355400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76644600 1.0
Cl Cl33 1 0.26644600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73355400 0.00000000 1.0
Cl Cl35 1 0.23355400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26644600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73355400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26644600 1.0
Cl Cl39 1 0.26644600 0.50000000 0.00000000 1.0
| [
[
2.32498993528506,
1.6440161494305392,
4.027000695000001
],
[
6.97496980585518,
4.932048448291616,
12.081002084999998
],
[
4.64997987057012,
3.2880322988610784,
8.05400139
],
[
0,
0,
0
],
[
3.411011333976193,
5.040198406665755,
5.908044935... | [
[
6.974969805855181,
0,
4.027000694999999
],
[
2.3249899352850587,
6.576064597722154,
4.027000694999999
],
[
0,
0,
8.05400139
]
] | [
37,
37,
81,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.700756 | 1.9851 | 0 | 225 | 225 | [
"Cl",
"Rb",
"Sb",
"Tl"
] |
mp-2562 | mp-2562 | MnS | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95247273
_cell_length_b 3.95247273
_cell_length_c 6.29743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001218
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS
_chemical_formula_sum 'Mn2 S2'
_cell_volume 85.19844946
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.33333300 0.66666700 0.99829600 1
Mn Mn1 1 0.66666700 0.33333300 0.49829600 1
S S2 1 0.66666700 0.33333300 0.12669400 1
S S3 1 0.33333300 0.66666700 0.62669400 1
| # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95247273
_cell_length_b 3.95247273
_cell_length_c 6.29743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS
_chemical_formula_sum 'Mn2 S2'
_cell_volume 85.19846001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.33333333 0.66666667 0.99829600 1.0
Mn Mn1 1 0.66666667 0.33333333 0.49829600 1.0
S S2 1 0.66666667 0.33333333 0.12669400 1.0
S S3 1 0.33333333 0.66666667 0.62669400 1.0
| [
[
1.9762360011736186,
1.1409806673334886,
0.010730820720001772
],
[
-2.9430058398976087e-16,
2.2819613346669776,
3.159445820720001
],
[
-2.9430058398976087e-16,
2.2819613346669776,
5.499583403580001
],
[
1.9762360011736186,
1.1409806673334886,
2.3508684035... | [
[
3.9524720023472377,
0,
1.1196441935581435e-15
],
[
-1.9762360011736193,
3.422942002000466,
2.4201915387558507e-16
],
[
0,
0,
6.29743
]
] | [
25,
25,
16,
16
] | [
1,
1,
1
] | -0.720717 | 0 | 0.014538 | 186 | 186 | [
"Mn",
"S"
] |
mp-989543 | mp-989543 | Cs2BrCl6F | # generated using pymatgen
data_Cs2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39106757
_cell_length_b 7.39106757
_cell_length_c 7.39106757
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2BrCl6F
_chemical_formula_sum 'Cs2 Br1 Cl6 F1'
_cell_volume 285.50026812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Br Br2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.23713900 0.76286100 0.76286100 1
Cl Cl4 1 0.23713900 0.76286100 0.23713900 1
Cl Cl5 1 0.76286100 0.23713900 0.76286100 1
Cl Cl6 1 0.76286100 0.76286100 0.23713900 1
Cl Cl7 1 0.23713900 0.23713900 0.76286100 1
Cl Cl8 1 0.76286100 0.23713900 0.23713900 1
F F9 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Cs2BrCl6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45254800
_cell_length_b 10.45254800
_cell_length_c 10.45254800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2BrCl6F
_chemical_formula_sum 'Cs8 Br4 Cl24 F4'
_cell_volume 1142.00107178
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Br Br8 1 0.00000000 0.00000000 0.00000000 1.0
Br Br9 1 0.00000000 0.50000000 0.50000000 1.0
Br Br10 1 0.50000000 0.00000000 0.50000000 1.0
Br Br11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.76286100 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.73713900 1.0
Cl Cl14 1 0.00000000 0.50000000 0.26286100 1.0
Cl Cl15 1 0.76286100 0.00000000 0.00000000 1.0
Cl Cl16 1 0.73713900 0.50000000 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23713900 0.00000000 1.0
Cl Cl18 1 0.00000000 0.26286100 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.23713900 1.0
Cl Cl20 1 0.00000000 0.00000000 0.76286100 1.0
Cl Cl21 1 0.76286100 0.50000000 0.50000000 1.0
Cl Cl22 1 0.73713900 0.00000000 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73713900 0.50000000 1.0
Cl Cl24 1 0.50000000 0.76286100 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.23713900 1.0
Cl Cl26 1 0.50000000 0.50000000 0.76286100 1.0
Cl Cl27 1 0.26286100 0.00000000 0.50000000 1.0
Cl Cl28 1 0.23713900 0.50000000 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23713900 0.50000000 1.0
Cl Cl30 1 0.50000000 0.26286100 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.73713900 1.0
Cl Cl32 1 0.50000000 0.00000000 0.26286100 1.0
Cl Cl33 1 0.26286100 0.50000000 0.00000000 1.0
Cl Cl34 1 0.23713900 0.00000000 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73713900 0.00000000 1.0
F F36 1 0.00000000 0.50000000 0.00000000 1.0
F F37 1 0.00000000 0.00000000 0.50000000 1.0
F F38 1 0.50000000 0.50000000 0.50000000 1.0
F F39 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
6.40085227670732,
4.526086050233096,
11.086601354999999
],
[
2.1336174255691063,
1.508695350077698,
3.6955337849999994
],
[
0,
0,
0
],
[
5.3889244713432545,
1.4310820264883009,
9.333890982517769
],
[
3.145545230933171,
4.603699373822494,
... | [
[
6.40085227670732,
0,
3.695533784999999
],
[
2.1336174255691063,
6.034781400310795,
3.6955337850000003
],
[
0,
0,
7.39106757
]
] | [
55,
55,
35,
17,
17,
17,
17,
17,
17,
9
] | [
1,
1,
1
] | -1.203908 | 1.2145 | 0 | 225 | 225 | [
"Br",
"Cl",
"Cs",
"F"
] |
mp-1188900 | mp-1188900 | Tb7RuI12 | # generated using pymatgen
data_Tb7RuI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81976967
_cell_length_b 9.81976967
_cell_length_c 9.81976941
_cell_angle_alpha 107.13551322
_cell_angle_beta 107.13551322
_cell_angle_gamma 107.13551022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RuI12
_chemical_formula_sum 'Tb7 Ru1 I12'
_cell_volume 785.65364163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.90385000 0.70293500 0.97452300 1
Tb Tb1 1 0.97452300 0.90385000 0.70293500 1
Tb Tb2 1 0.70293500 0.97452300 0.90385000 1
Tb Tb3 1 0.09615000 0.29706500 0.02547700 1
Tb Tb4 1 0.02547700 0.09615000 0.29706500 1
Tb Tb5 1 0.29706500 0.02547700 0.09615000 1
Tb Tb6 1 0.50000000 0.50000000 0.50000000 1
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1
I I8 1 0.61073400 0.83760500 0.53340000 1
I I9 1 0.53340000 0.61073400 0.83760500 1
I I10 1 0.83760500 0.53340000 0.61073400 1
I I11 1 0.38926600 0.16239500 0.46660000 1
I I12 1 0.46660000 0.38926600 0.16239500 1
I I13 1 0.16239500 0.46660000 0.38926600 1
I I14 1 0.67975300 0.07339100 0.22491600 1
I I15 1 0.22491600 0.67975300 0.07339100 1
I I16 1 0.07339100 0.22491600 0.67975300 1
I I17 1 0.32024700 0.92660900 0.77508400 1
I I18 1 0.77508400 0.32024700 0.92660900 1
I I19 1 0.92660900 0.77508400 0.32024700 1
| # generated using pymatgen
data_Tb7RuI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.80118204
_cell_length_b 15.80118204
_cell_length_c 10.90040405
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb7RuI12
_chemical_formula_sum 'Tb21 Ru3 I36'
_cell_volume 2356.96091859
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.04341400 0.88591300 0.86043600 1.0
Tb Tb1 1 0.11408700 0.15750100 0.86043600 1.0
Tb Tb2 1 0.84249900 0.95658600 0.86043600 1.0
Tb Tb3 1 0.95658600 0.11408700 0.13956400 1.0
Tb Tb4 1 0.88591300 0.84249900 0.13956400 1.0
Tb Tb5 1 0.15750100 0.04341400 0.13956400 1.0
Tb Tb6 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb7 1 0.71008067 0.21924633 0.19376933 1.0
Tb Tb8 1 0.78075367 0.49083433 0.19376933 1.0
Tb Tb9 1 0.50916567 0.28991933 0.19376933 1.0
Tb Tb10 1 0.62325267 0.44742033 0.47289733 1.0
Tb Tb11 1 0.55257967 0.17583233 0.47289733 1.0
Tb Tb12 1 0.82416767 0.37674733 0.47289733 1.0
Tb Tb13 1 0.66666667 0.33333333 0.83333333 1.0
Tb Tb14 1 0.37674733 0.55257967 0.52710267 1.0
Tb Tb15 1 0.44742033 0.82416767 0.52710267 1.0
Tb Tb16 1 0.17583233 0.62325267 0.52710267 1.0
Tb Tb17 1 0.28991933 0.78075367 0.80623067 1.0
Tb Tb18 1 0.21924633 0.50916567 0.80623067 1.0
Tb Tb19 1 0.49083433 0.71008067 0.80623067 1.0
Tb Tb20 1 0.33333333 0.66666667 0.16666667 1.0
Ru Ru21 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru22 1 0.66666667 0.33333333 0.33333333 1.0
Ru Ru23 1 0.33333333 0.66666667 0.66666667 1.0
I I24 1 0.95015433 0.12717967 0.66057967 1.0
I I25 1 0.87282033 0.82297467 0.66057967 1.0
I I26 1 0.17702533 0.04984567 0.66057967 1.0
I I27 1 0.04984567 0.87282033 0.33942033 1.0
I I28 1 0.12717967 0.17702533 0.33942033 1.0
I I29 1 0.82297467 0.95015433 0.33942033 1.0
I I30 1 0.35373300 0.10110400 0.32602000 1.0
I I31 1 0.89889600 0.25262900 0.32602000 1.0
I I32 1 0.74737100 0.64626700 0.32602000 1.0
I I33 1 0.64626700 0.89889600 0.67398000 1.0
I I34 1 0.10110400 0.74737100 0.67398000 1.0
I I35 1 0.25262900 0.35373300 0.67398000 1.0
I I36 1 0.61682100 0.46051300 0.99391300 1.0
I I37 1 0.53948700 0.15630800 0.99391300 1.0
I I38 1 0.84369200 0.38317900 0.99391300 1.0
I I39 1 0.71651233 0.20615367 0.67275367 1.0
I I40 1 0.79384633 0.51035867 0.67275367 1.0
I I41 1 0.48964133 0.28348767 0.67275367 1.0
I I42 1 0.02039967 0.43443733 0.65935333 1.0
I I43 1 0.56556267 0.58596233 0.65935333 1.0
I I44 1 0.41403767 0.97960033 0.65935333 1.0
I I45 1 0.31293367 0.23222933 0.00731333 1.0
I I46 1 0.76777067 0.08070433 0.00731333 1.0
I I47 1 0.91929567 0.68706633 0.00731333 1.0
I I48 1 0.28348767 0.79384633 0.32724633 1.0
I I49 1 0.20615367 0.48964133 0.32724633 1.0
I I50 1 0.51035867 0.71651233 0.32724633 1.0
I I51 1 0.38317900 0.53948700 0.00608700 1.0
I I52 1 0.46051300 0.84369200 0.00608700 1.0
I I53 1 0.15630800 0.61682100 0.00608700 1.0
I I54 1 0.68706633 0.76777067 0.99268667 1.0
I I55 1 0.23222933 0.91929567 0.99268667 1.0
I I56 1 0.08070433 0.31293367 0.99268667 1.0
I I57 1 0.97960033 0.56556267 0.34064667 1.0
I I58 1 0.43443733 0.41403767 0.34064667 1.0
I I59 1 0.58596233 0.02039967 0.34064667 1.0
| [
[
2.4107462684460113,
0.8197791654837829,
-0.8874812665420012
],
[
0.8023986158018154,
0.21721803223120556,
2.565215503088217
],
[
-0.9253191860385533,
2.532789368636924,
0.010984198795481737
],
[
3.053474920899076,
7.706265197322076,
4.920800353942041
]... | [
[
9.383875773787322,
0,
-2.89322516129998
],
[
-3.9196545844422372,
8.526044362805859,
-2.89322516129998
],
[
0,
0,
9.81976941
]
] | [
65,
65,
65,
65,
65,
65,
65,
44,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.450081 | 0 | 0 | 148 | 148 | [
"I",
"Ru",
"Tb"
] |
mp-1216493 | mp-1216493 | V3Cr3B8 | # generated using pymatgen
data_V3Cr3B8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96635400
_cell_length_b 2.98738800
_cell_length_c 13.08169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Cr3B8
_chemical_formula_sum 'V3 Cr3 B8'
_cell_volume 115.92539813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.81054200 1
V V1 1 0.50000000 0.00000000 0.00113000 1
V V2 1 0.00000000 0.50000000 0.49889100 1
Cr Cr3 1 0.00000000 0.00000000 0.18666400 1
Cr Cr4 1 0.50000000 0.50000000 0.68822100 1
Cr Cr5 1 0.50000000 0.50000000 0.31338100 1
B B6 1 0.50000000 0.00000000 0.43259300 1
B B7 1 0.00000000 0.50000000 0.93491800 1
B B8 1 0.00000000 0.50000000 0.06791200 1
B B9 1 0.50000000 0.00000000 0.56558700 1
B B10 1 0.00000000 0.00000000 0.35982800 1
B B11 1 0.50000000 0.50000000 0.86272000 1
B B12 1 0.50000000 0.50000000 0.14067700 1
B B13 1 0.00000000 0.00000000 0.63693500 1
| # generated using pymatgen
data_V3Cr3B8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96635400
_cell_length_b 2.98738800
_cell_length_c 13.08169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Cr3B8
_chemical_formula_sum 'V3 Cr3 B8'
_cell_volume 115.92539813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.81054200 1.0
V V1 1 0.50000000 0.00000000 0.00113000 1.0
V V2 1 0.00000000 0.50000000 0.49889100 1.0
Cr Cr3 1 0.00000000 0.00000000 0.18666400 1.0
Cr Cr4 1 0.50000000 0.50000000 0.68822100 1.0
Cr Cr5 1 0.50000000 0.50000000 0.31338100 1.0
B B6 1 0.50000000 0.00000000 0.43259300 1.0
B B7 1 0.00000000 0.50000000 0.93491800 1.0
B B8 1 0.00000000 0.50000000 0.06791200 1.0
B B9 1 0.50000000 0.00000000 0.56558700 1.0
B B10 1 0.00000000 0.00000000 0.35982800 1.0
B B11 1 0.50000000 0.50000000 0.86272000 1.0
B B12 1 0.50000000 0.50000000 0.14067700 1.0
B B13 1 0.00000000 0.00000000 0.63693500 1.0
| [
[
0,
0,
10.603262418148
],
[
1.483177,
0,
0.01478231422000009
],
[
-9.146237880028033e-17,
1.493694,
6.526339401354
],
[
0,
0,
2.441881328816
],
[
1.483177,
1.493694,
9.003096526374
],
[
1.483177,
1.493694,
4.099554347414001... | [
[
2.966354,
0,
1.8163679656189737e-16
],
[
-1.8292475760056066e-16,
2.987388,
1.8292475760056066e-16
],
[
0,
0,
13.081694
]
] | [
23,
23,
23,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.664754 | 0 | 0.005295 | 25 | 25 | [
"B",
"Cr",
"V"
] |
mp-1102176 | mp-1102176 | Re2Cl5O4 | # generated using pymatgen
data_Re2Cl5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48843854
_cell_length_b 6.56472278
_cell_length_c 8.47681495
_cell_angle_alpha 69.44942248
_cell_angle_beta 81.69124079
_cell_angle_gamma 84.57943019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2Cl5O4
_chemical_formula_sum 'Re2 Cl5 O4'
_cell_volume 334.16915751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.36709600 0.45825400 0.56471400 1
Re Re1 1 0.00905500 0.99207400 0.00337900 1
Cl Cl2 1 0.95672400 0.97345400 0.74646300 1
Cl Cl3 1 0.15019700 0.12416100 0.17853500 1
Cl Cl4 1 0.31195000 0.78786700 0.98838500 1
Cl Cl5 1 0.80457000 0.30911700 0.93280300 1
Cl Cl6 1 0.58382700 0.29935700 0.41023300 1
O O7 1 0.30793900 0.28262900 0.77134600 1
O O8 1 0.84778000 0.80571000 0.14110500 1
O O9 1 0.13855100 0.54045100 0.47452900 1
O O10 1 0.48031200 0.68342700 0.56760900 1
| # generated using pymatgen
data_Re2Cl5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48843854
_cell_length_b 6.56472278
_cell_length_c 8.47681495
_cell_angle_alpha 69.44942248
_cell_angle_beta 81.69124079
_cell_angle_gamma 84.57943019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2Cl5O4
_chemical_formula_sum 'Re2 Cl5 O4'
_cell_volume 334.16915762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.36709600 0.45825400 0.56471400 1.0
Re Re1 1 0.00905500 0.99207400 0.00337900 1.0
Cl Cl2 1 0.95672400 0.97345400 0.74646300 1.0
Cl Cl3 1 0.15019700 0.12416100 0.17853500 1.0
Cl Cl4 1 0.31195000 0.78786700 0.98838500 1.0
Cl Cl5 1 0.80457000 0.30911700 0.93280300 1.0
Cl Cl6 1 0.58382700 0.29935700 0.41023300 1.0
O O7 1 0.30793900 0.28262900 0.77134600 1.0
O O8 1 0.84778000 0.80571000 0.14110500 1.0
O O9 1 0.13855100 0.54045100 0.47452900 1.0
O O10 1 0.48031200 0.68342700 0.56760900 1.0
| [
[
2.489854191913758,
2.813729243440858,
6.187195037845417
],
[
0.346014244703355,
6.091441919671942,
2.3233098405157744
],
[
6.4249626298458615,
5.977113100910144,
9.46794756739483
],
[
1.0003437052664546,
0.7623620014115761,
1.9403588071997653
],
[
... | [
[
6.420333999358665,
0,
0.9376278707656298
],
[
0.2901780717357398,
6.140108419000943,
2.3044414654853784
],
[
0,
0,
8.47681495
]
] | [
75,
75,
17,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.590697 | 0.7792 | 0 | 1 | 1 | [
"Cl",
"O",
"Re"
] |
mp-1079399 | mp-1079399 | V3Fe | # generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64901100
_cell_length_b 4.64901100
_cell_length_c 4.64901100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Fe
_chemical_formula_sum 'V6 Fe2'
_cell_volume 100.48048469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.75000000 1
V V1 1 0.50000000 0.25000000 0.00000000 1
V V2 1 0.75000000 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.25000000 1
V V4 1 0.50000000 0.75000000 0.00000000 1
V V5 1 0.25000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64901100
_cell_length_b 4.64901100
_cell_length_c 4.64901100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Fe
_chemical_formula_sum 'V6 Fe2'
_cell_volume 100.48048469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.75000000 1.0
V V1 1 0.50000000 0.25000000 0.00000000 1.0
V V2 1 0.75000000 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.25000000 1.0
V V4 1 0.50000000 0.75000000 0.00000000 1.0
V V5 1 0.25000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.4233491100877089e-16,
2.3245055,
3.48675825
],
[
2.3245055,
1.16225275,
2.1350236651315634e-16
],
[
3.48675825,
0,
2.3245055
],
[
-1.4233491100877089e-16,
2.3245055,
1.1622527500000002
],
[
2.3245055,
3.48675825,
3.558372775219272e-16
... | [
[
4.649011,
0,
2.8466982201754177e-16
],
[
-2.8466982201754177e-16,
4.649011,
2.8466982201754177e-16
],
[
0,
0,
4.649011
]
] | [
23,
23,
23,
23,
23,
23,
26,
26
] | [
1,
1,
1
] | -0.17114 | 0 | 0 | 223 | 223 | [
"Fe",
"V"
] |
mp-865200 | mp-865200 | MnGa2Tc | # generated using pymatgen
data_MnGa2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25040331
_cell_length_b 4.25040331
_cell_length_c 4.25040331
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa2Tc
_chemical_formula_sum 'Mn1 Ga2 Tc1'
_cell_volume 54.29694865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MnGa2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01097801
_cell_length_b 6.01097801
_cell_length_c 6.01097801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa2Tc
_chemical_formula_sum 'Mn4 Ga8 Tc4'
_cell_volume 217.18779533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga5 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga6 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga10 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga11 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.00000000 0.50000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.2269857475964898,
0.8676099425447209,
2.125201655000001
],
[
3.6809572427894666,
2.602829827634167,
6.375604965
],
[
2.4539714951929783,
1.7352198850894434,
4.250403310000001
]
] | [
[
3.6809572427894652,
0,
2.1252016549999997
],
[
1.2269857475964894,
3.47043977017889,
2.1252016549999997
],
[
0,
0,
4.25040331
]
] | [
25,
31,
31,
43
] | [
1,
1,
1
] | -0.091971 | 0 | 0.028223 | 225 | 225 | [
"Ga",
"Mn",
"Tc"
] |
mp-1518636 | mp-1518636 | Na2ZrWO6 | # generated using pymatgen
data_Na2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72127722
_cell_length_b 5.72127722
_cell_length_c 5.72127722
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZrWO6
_chemical_formula_sum 'Na2 Zr1 W1 O6'
_cell_volume 132.42316921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.00000000 0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74047125 0.25952875 0.25952875 1
O O5 1 0.25952875 0.74047125 0.74047125 1
O O6 1 0.74047125 0.25952875 0.74047125 1
O O7 1 0.25952875 0.74047125 0.25952875 1
O O8 1 0.74047125 0.74047125 0.25952875 1
O O9 1 0.25952875 0.25952875 0.74047125 1
| # generated using pymatgen
data_Na2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09110784
_cell_length_b 8.09110784
_cell_length_c 8.09110784
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZrWO6
_chemical_formula_sum 'Na8 Zr4 W4 O24'
_cell_volume 529.69267659
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.75000000 0.75000000 0.25000000 1.0
Na Na3 1 0.75000000 0.75000000 0.75000000 1.0
Na Na4 1 0.25000000 0.25000000 0.25000000 1.0
Na Na5 1 0.25000000 0.25000000 0.75000000 1.0
Na Na6 1 0.25000000 0.75000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25952875 0.00000000 1.0
O O17 1 0.00000000 0.74047125 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24047125 1.0
O O19 1 0.00000000 0.50000000 0.75952875 1.0
O O20 1 0.74047125 0.00000000 0.00000000 1.0
O O21 1 0.75952875 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75952875 0.50000000 1.0
O O23 1 0.00000000 0.24047125 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74047125 1.0
O O25 1 0.00000000 0.00000000 0.25952875 1.0
O O26 1 0.74047125 0.50000000 0.50000000 1.0
O O27 1 0.75952875 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25952875 0.50000000 1.0
O O29 1 0.50000000 0.74047125 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74047125 1.0
O O31 1 0.50000000 0.50000000 0.25952875 1.0
O O32 1 0.24047125 0.00000000 0.50000000 1.0
O O33 1 0.25952875 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75952875 0.00000000 1.0
O O35 1 0.50000000 0.24047125 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24047125 1.0
O O37 1 0.50000000 0.00000000 0.75952875 1.0
O O38 1 0.24047125 0.50000000 0.00000000 1.0
O O39 1 0.25952875 0.00000000 0.00000000 1.0
| [
[
4.9547714146132105,
3.5035524665022626,
8.58191583
],
[
1.6515904715377365,
1.16785082216742,
2.8606386099999996
],
[
0,
0,
0
],
[
3.303180943075474,
2.3357016443348413,
5.721277219999999
],
[
2.508860892717936,
3.4590398324153515,
4.3454... | [
[
4.9547714146132105,
0,
2.8606386100000005
],
[
1.6515904715377367,
4.671403288669684,
2.86063861
],
[
0,
0,
5.721277219999999
]
] | [
11,
11,
40,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685686 | 2.2416 | 0.012682 | 225 | 225 | [
"Na",
"O",
"W",
"Zr"
] |
mp-11175 | mp-11175 | LiZnPS4 | # generated using pymatgen
data_LiZnPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13202561
_cell_length_b 6.13202561
_cell_length_c 6.13202561
_cell_angle_alpha 123.33612779
_cell_angle_beta 123.33612779
_cell_angle_gamma 84.31268468
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnPS4
_chemical_formula_sum 'Li1 Zn1 P1 S4'
_cell_volume 153.98989737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.25000000 0.75000000 0.50000000 1
S S3 1 0.92609600 0.85753300 0.51395200 1
S S4 1 0.58785500 0.07390400 0.93143600 1
S S5 1 0.14246700 0.65641900 0.06856400 1
S S6 1 0.34358100 0.41214500 0.48604800 1
| # generated using pymatgen
data_LiZnPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82026000
_cell_length_b 5.82026000
_cell_length_c 9.09153999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnPS4
_chemical_formula_sum 'Li2 Zn2 P2 S8'
_cell_volume 307.97979421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.50000000 0.00000000 0.25000000 1.0
P P5 1 0.00000000 0.50000000 0.75000000 1.0
S S6 1 0.27730550 0.20874250 0.13483850 1.0
S S7 1 0.29125750 0.77730550 0.36516150 1.0
S S8 1 0.70874250 0.22269450 0.36516150 1.0
S S9 1 0.72269450 0.79125750 0.13483850 1.0
S S10 1 0.77730550 0.70874250 0.63483850 1.0
S S11 1 0.79125750 0.27730550 0.86516150 1.0
S S12 1 0.20874250 0.72269450 0.86516150 1.0
S S13 1 0.22269450 0.29125750 0.63483850 1.0
| [
[
1.816902508906389,
2.450914305365318,
-2.7621726145885304
],
[
0,
0,
0
],
[
0.16381960998838896,
3.676371458047977,
0.3038401902839678
],
[
4.130662137648295,
2.0202592509409674,
-2.042783609187925
],
[
2.034040600604161,
3.217653434827193,
... | [
[
5.123068306742389,
0,
-2.762172614333527
],
[
-1.4892632889296105,
4.901828610730635,
-2.7621726148435335
],
[
0,
0,
6.1320256099999995
]
] | [
3,
30,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.947492 | 2.9295 | 0 | 82 | 82 | [
"Li",
"Zn",
"P",
"S"
] |
mp-1212409 | mp-1212409 | HfAsRu | # generated using pymatgen
data_HfAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68186883
_cell_length_b 7.68186883
_cell_length_c 7.68186883
_cell_angle_alpha 128.26313940
_cell_angle_beta 120.25028144
_cell_angle_gamma 82.93171064
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAsRu
_chemical_formula_sum 'Hf6 As6 Ru6'
_cell_volume 295.29752287
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.46741800 0.69201800 0.72460000 1
Hf Hf1 1 0.53258200 0.25718200 0.22460000 1
Hf Hf2 1 0.74862100 0.83190100 0.58328000 1
Hf Hf3 1 0.25137900 0.83466000 0.08328000 1
Hf Hf4 1 0.05217100 0.25779500 0.70562400 1
Hf Hf5 1 0.94782900 0.65345300 0.20562400 1
As As6 1 0.27672900 0.27691900 0.50019100 1
As As7 1 0.72327100 0.22346200 0.00019100 1
As As8 1 0.32866300 0.58744400 0.24887300 1
As As9 1 0.67133700 0.92021000 0.25878100 1
As As10 1 0.16142900 0.92021000 0.74887300 1
As As11 1 0.83857100 0.58744400 0.75878100 1
Ru Ru12 1 0.50000000 0.49854200 0.99854200 1
Ru Ru13 1 0.00000000 0.49854200 0.49854200 1
Ru Ru14 1 0.09450200 0.25233900 0.10207200 1
Ru Ru15 1 0.90549800 0.00757000 0.15783700 1
Ru Ru16 1 0.34973300 0.00757000 0.60207200 1
Ru Ru17 1 0.65026700 0.25233900 0.65783700 1
| # generated using pymatgen
data_HfAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70329200
_cell_length_b 7.65279000
_cell_length_c 11.51282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAsRu
_chemical_formula_sum 'Hf12 As12 Ru12'
_cell_volume 590.59504576
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.97460000 0.75000000 0.71741800 1.0
Hf Hf1 1 0.47460000 0.75000000 0.78258200 1.0
Hf Hf2 1 0.83328000 0.75000000 0.99862100 1.0
Hf Hf3 1 0.33328000 0.75000000 0.50137900 1.0
Hf Hf4 1 0.45562400 0.25000000 0.80217100 1.0
Hf Hf5 1 0.95562400 0.25000000 0.69782900 1.0
Hf Hf6 1 0.47460000 0.25000000 0.21741800 1.0
Hf Hf7 1 0.97460000 0.25000000 0.28258200 1.0
Hf Hf8 1 0.33328000 0.25000000 0.49862100 1.0
Hf Hf9 1 0.83328000 0.25000000 0.00137900 1.0
Hf Hf10 1 0.95562400 0.75000000 0.30217100 1.0
Hf Hf11 1 0.45562400 0.75000000 0.19782900 1.0
As As12 1 0.75019050 0.75000000 0.52672850 1.0
As As13 1 0.25019050 0.75000000 0.97327150 1.0
As As14 1 0.75382700 0.49504600 0.83361700 1.0
As As15 1 0.25382700 0.00495400 0.66638300 1.0
As As16 1 0.25382700 0.49504600 0.66638300 1.0
As As17 1 0.75382700 0.00495400 0.83361700 1.0
As As18 1 0.25019050 0.25000000 0.02672850 1.0
As As19 1 0.75019050 0.25000000 0.47327150 1.0
As As20 1 0.25382700 0.99504600 0.33361700 1.0
As As21 1 0.75382700 0.50495400 0.16638300 1.0
As As22 1 0.75382700 0.99504600 0.16638300 1.0
As As23 1 0.25382700 0.50495400 0.33361700 1.0
Ru Ru24 1 0.49854200 0.50000000 0.00000000 1.0
Ru Ru25 1 0.49854200 0.00000000 0.00000000 1.0
Ru Ru26 1 0.62995450 0.47211750 0.62238450 1.0
Ru Ru27 1 0.12995450 0.02788250 0.87761550 1.0
Ru Ru28 1 0.12995450 0.47211750 0.87761550 1.0
Ru Ru29 1 0.62995450 0.02788250 0.62238450 1.0
Ru Ru30 1 0.99854200 0.00000000 0.50000000 1.0
Ru Ru31 1 0.99854200 0.50000000 0.50000000 1.0
Ru Ru32 1 0.12995450 0.97211750 0.12238450 1.0
Ru Ru33 1 0.62995450 0.52788250 0.37761550 1.0
Ru Ru34 1 0.62995450 0.97211750 0.37761550 1.0
Ru Ru35 1 0.12995450 0.52788250 0.12238450 1.0
| [
[
0.5668134352876134,
3.394267657236432,
1.5591838829632039
],
[
3.310022126651539,
2.9789624880490484,
-0.46533856561437037
],
[
4.569697024955455,
1.6020962206917182,
-3.378164003703981
],
[
3.633974908623523,
4.771133924593761,
2.373948180798769
],
... | [
[
6.031610867123654,
0,
-2.9246869889389076
],
[
-1.8483694731346199,
6.37323014528548,
-3.811910622750355
],
[
0,
0,
7.68186883
]
] | [
72,
72,
72,
72,
72,
72,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.784199 | 0 | 0.004748 | 46 | 46 | [
"As",
"Hf",
"Ru"
] |
mp-758784 | mp-758784 | YZr4O9 | # generated using pymatgen
data_YZr4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25440500
_cell_length_b 6.16812747
_cell_length_c 6.35802284
_cell_angle_alpha 80.71773072
_cell_angle_beta 68.93218022
_cell_angle_gamma 67.64099271
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr4O9
_chemical_formula_sum 'Y1 Zr4 O9'
_cell_volume 177.75985234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.18738600 0.36728900 0.20925200 1
Zr Zr1 1 0.43237600 0.79902600 0.42136600 1
Zr Zr2 1 0.94228400 0.02751300 0.00395500 1
Zr Zr3 1 0.83498400 0.61238500 0.76043100 1
Zr Zr4 1 0.54807300 0.21641000 0.63839800 1
O O5 1 0.83471600 0.71212200 0.09007800 1
O O6 1 0.75880200 0.46426600 0.49918700 1
O O7 1 0.58267600 0.10619200 0.32783400 1
O O8 1 0.92914000 0.94969400 0.68637400 1
O O9 1 0.42692400 0.86654500 0.74842700 1
O O10 1 0.18300700 0.99471400 0.21689300 1
O O11 1 0.24148600 0.53280500 0.48908500 1
O O12 1 0.13646000 0.30523800 0.87759800 1
O O13 1 0.61168400 0.34579900 0.93112300 1
| # generated using pymatgen
data_YZr4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25440500
_cell_length_b 6.16812747
_cell_length_c 6.35802284
_cell_angle_alpha 80.71773072
_cell_angle_beta 68.93218022
_cell_angle_gamma 67.64099271
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr4O9
_chemical_formula_sum 'Y1 Zr4 O9'
_cell_volume 177.75985260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.18738600 0.36728900 0.20925200 1.0
Zr Zr1 1 0.43237600 0.79902600 0.42136600 1.0
Zr Zr2 1 0.94228400 0.02751300 0.00395500 1.0
Zr Zr3 1 0.83498400 0.61238500 0.76043100 1.0
Zr Zr4 1 0.54807300 0.21641000 0.63839800 1.0
O O5 1 0.83471600 0.71212200 0.09007800 1.0
O O6 1 0.75880200 0.46426600 0.49918700 1.0
O O7 1 0.58267600 0.10619200 0.32783400 1.0
O O8 1 0.92914000 0.94969400 0.68637400 1.0
O O9 1 0.42692400 0.86654500 0.74842700 1.0
O O10 1 0.18300700 0.99471400 0.21689300 1.0
O O11 1 0.24148600 0.53280500 0.48908500 1.0
O O12 1 0.13646000 0.30523800 0.87759800 1.0
O O13 1 0.61168400 0.34579900 0.93112300 1.0
| [
[
1.701563366821656,
2.0943145876588787,
2.0497857821052117
],
[
3.822922739378839,
4.556117410863716,
4.29069146066569
],
[
4.67882203659004,
0.15688157622542123,
1.832319498323945
],
[
5.399206651537321,
3.491873807174956,
7.021235834254481
],
[
... | [
[
4.903177346153674,
0,
1.8888154531849903
],
[
2.131227933957466,
5.7020890570065506,
0.9949092248311524
],
[
0,
0,
6.35802284
]
] | [
39,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.717993 | 0.0365 | 0.06839 | 1 | 1 | [
"O",
"Y",
"Zr"
] |
mp-11456 | mp-11456 | HfPt3 | # generated using pymatgen
data_HfPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71053665
_cell_length_b 5.71053665
_cell_length_c 9.32488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPt3
_chemical_formula_sum 'Hf4 Pt12'
_cell_volume 263.34678644
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1
Hf Hf1 1 0.66666700 0.33333300 0.75000000 1
Hf Hf2 1 0.33333300 0.66666700 0.25000000 1
Hf Hf3 1 0.00000000 0.00000000 0.00000000 1
Pt Pt4 1 0.16909100 0.33818100 0.75000000 1
Pt Pt5 1 0.00000000 0.50000000 0.00000000 1
Pt Pt6 1 0.83090900 0.66181900 0.25000000 1
Pt Pt7 1 0.33818100 0.16909100 0.25000000 1
Pt Pt8 1 0.50000000 0.50000000 0.00000000 1
Pt Pt9 1 0.83090900 0.16909100 0.25000000 1
Pt Pt10 1 0.50000000 0.50000000 0.50000000 1
Pt Pt11 1 0.50000000 0.00000000 0.50000000 1
Pt Pt12 1 0.16909100 0.83090900 0.75000000 1
Pt Pt13 1 0.66181900 0.83090900 0.75000000 1
Pt Pt14 1 0.50000000 0.00000000 0.00000000 1
Pt Pt15 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HfPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71053665
_cell_length_b 5.71053665
_cell_length_c 9.32488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPt3
_chemical_formula_sum 'Hf4 Pt12'
_cell_volume 263.34680619
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf1 1 0.66666667 0.33333333 0.75000000 1.0
Hf Hf2 1 0.33333333 0.66666667 0.25000000 1.0
Hf Hf3 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.16909050 0.33818100 0.75000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.83090950 0.66181900 0.25000000 1.0
Pt Pt7 1 0.33818100 0.16909050 0.25000000 1.0
Pt Pt8 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt9 1 0.83090950 0.16909050 0.25000000 1.0
Pt Pt10 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt12 1 0.16909050 0.83090950 0.75000000 1.0
Pt Pt13 1 0.66181900 0.83090950 0.75000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt15 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
4.6624435
],
[
-1.0254958362708908e-15,
3.2969799978420893,
2.331221750000001
],
[
2.8552679982987357,
1.6484899989210446,
6.993665250000001
],
[
0,
0,
0
],
[
4.262138488564475,
0.8362295217526786,
2.3312217500000014
],
[
-1... | [
[
5.710535996597472,
0,
1.6176631907570974e-15
],
[
-2.8552679982987366,
4.9454699967631335,
3.4966952149180747e-16
],
[
0,
0,
9.324887
]
] | [
72,
72,
72,
72,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.089634 | 0 | 0 | 194 | 194 | [
"Hf",
"Pt"
] |
mp-1187051 | mp-1187051 | Sm2CdIn | # generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41378205
_cell_length_b 5.41378205
_cell_length_c 5.41378205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdIn
_chemical_formula_sum 'Sm2 Cd1 In1'
_cell_volume 112.19856587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.75000000 0.75000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65624400
_cell_length_b 7.65624400
_cell_length_c 7.65624400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdIn
_chemical_formula_sum 'Sm8 Cd4 In4'
_cell_volume 448.79426327
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.5628242619507315,
1.105083633428223,
2.7068910249999996
],
[
4.688472785852196,
3.3152509002846715,
8.120673075000001
],
[
3.125648523901464,
2.210167266856448,
5.41378205
],
[
0,
0,
0
]
] | [
[
4.688472785852196,
0,
2.7068910250000005
],
[
1.562824261950732,
4.420334533712896,
2.7068910250000005
],
[
0,
0,
5.41378205
]
] | [
62,
62,
48,
49
] | [
1,
1,
1
] | -0.416091 | 0 | 0 | 225 | 225 | [
"Cd",
"In",
"Sm"
] |
mp-1205794 | mp-1205794 | Rb3HoCl6 | # generated using pymatgen
data_Rb3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11815578
_cell_length_b 8.11815578
_cell_length_c 8.11815578
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3HoCl6
_chemical_formula_sum 'Rb3 Ho1 Cl6'
_cell_volume 378.31812089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77153700 0.22846300 0.22846300 1
Cl Cl5 1 0.22846300 0.77153700 0.77153700 1
Cl Cl6 1 0.22846300 0.77153700 0.22846300 1
Cl Cl7 1 0.77153700 0.22846300 0.77153700 1
Cl Cl8 1 0.22846300 0.22846300 0.77153700 1
Cl Cl9 1 0.77153700 0.77153700 0.22846300 1
| # generated using pymatgen
data_Rb3HoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48080601
_cell_length_b 11.48080601
_cell_length_c 11.48080601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3HoCl6
_chemical_formula_sum 'Rb12 Ho4 Cl24'
_cell_volume 1513.27248575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho12 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho13 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho14 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22846300 0.00000000 1.0
Cl Cl17 1 0.00000000 0.77153700 0.00000000 1.0
Cl Cl18 1 0.00000000 0.50000000 0.72846300 1.0
Cl Cl19 1 0.00000000 0.50000000 0.27153700 1.0
Cl Cl20 1 0.72846300 0.50000000 0.00000000 1.0
Cl Cl21 1 0.77153700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72846300 0.50000000 1.0
Cl Cl23 1 0.00000000 0.27153700 0.50000000 1.0
Cl Cl24 1 0.00000000 0.00000000 0.22846300 1.0
Cl Cl25 1 0.00000000 0.00000000 0.77153700 1.0
Cl Cl26 1 0.72846300 0.00000000 0.50000000 1.0
Cl Cl27 1 0.77153700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22846300 0.50000000 1.0
Cl Cl29 1 0.50000000 0.77153700 0.50000000 1.0
Cl Cl30 1 0.50000000 0.50000000 0.22846300 1.0
Cl Cl31 1 0.50000000 0.50000000 0.77153700 1.0
Cl Cl32 1 0.22846300 0.50000000 0.50000000 1.0
Cl Cl33 1 0.27153700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72846300 0.00000000 1.0
Cl Cl35 1 0.50000000 0.27153700 0.00000000 1.0
Cl Cl36 1 0.50000000 0.00000000 0.72846300 1.0
Cl Cl37 1 0.50000000 0.00000000 0.27153700 1.0
Cl Cl38 1 0.22846300 0.00000000 0.00000000 1.0
Cl Cl39 1 0.27153700 0.50000000 0.00000000 1.0
| [
[
7.030529137359473,
4.971334828356493,
12.177233670000003
],
[
2.343509712453158,
1.6571116094521658,
4.059077890000001
],
[
4.687019424906315,
3.3142232189043286,
8.118155780000002
],
[
0,
0,
0
],
[
3.4143202313255276,
5.114091679287579,
... | [
[
7.030529137359474,
0,
4.059077890000003
],
[
2.3435097124531565,
6.628446437808657,
4.059077890000003
],
[
0,
0,
8.118155779999999
]
] | [
37,
37,
37,
67,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.451198 | 4.7245 | 0.054521 | 225 | 225 | [
"Cl",
"Ho",
"Rb"
] |
mp-1113518 | mp-1113518 | Cs2ScInF6 | # generated using pymatgen
data_Cs2ScInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70303853
_cell_length_b 6.70303853
_cell_length_c 6.70303853
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScInF6
_chemical_formula_sum 'Cs2 Sc1 In1 F6'
_cell_volume 212.96103546
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.78405000 0.21595000 0.21595000 1
F F5 1 0.21595000 0.21595000 0.78405000 1
F F6 1 0.21595000 0.78405000 0.78405000 1
F F7 1 0.21595000 0.78405000 0.21595000 1
F F8 1 0.78405000 0.21595000 0.78405000 1
F F9 1 0.78405000 0.78405000 0.21595000 1
| # generated using pymatgen
data_Cs2ScInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47952800
_cell_length_b 9.47952800
_cell_length_c 9.47952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScInF6
_chemical_formula_sum 'Cs8 Sc4 In4 F24'
_cell_volume 851.84414137
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.21595000 0.00000000 1.0
F F17 1 0.71595000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78405000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71595000 1.0
F F20 1 0.00000000 0.50000000 0.28405000 1.0
F F21 1 0.78405000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71595000 0.50000000 1.0
F F23 1 0.71595000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28405000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21595000 1.0
F F26 1 0.00000000 0.00000000 0.78405000 1.0
F F27 1 0.78405000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21595000 0.50000000 1.0
F F29 1 0.21595000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78405000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21595000 1.0
F F32 1 0.50000000 0.50000000 0.78405000 1.0
F F33 1 0.28405000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71595000 0.00000000 1.0
F F35 1 0.21595000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28405000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71595000 1.0
F F38 1 0.50000000 0.00000000 0.28405000 1.0
F F39 1 0.28405000 0.50000000 0.00000000 1.0
| [
[
1.9350005498419665,
1.3682520103929525,
3.3515192650000003
],
[
5.8050016495259,
4.104756031178858,
10.054557795
],
[
0,
0,
0
],
[
3.8700010996839342,
2.736504020785905,
6.70303853
],
[
2.7707272873187114,
4.291111954994378,
4.79904043555... | [
[
5.8050016495259005,
0,
3.351519264999999
],
[
1.9350005498419651,
5.47300804157181,
3.3515192650000003
],
[
0,
0,
6.703038529999999
]
] | [
55,
55,
21,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.319123 | 4.2714 | 0.001933 | 225 | 225 | [
"Cs",
"F",
"In",
"Sc"
] |
mp-1212216 | mp-1212216 | Ho5(GeSb)2 | # generated using pymatgen
data_Ho5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50986259
_cell_length_b 8.50986259
_cell_length_c 7.91174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.82550458
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5(GeSb)2
_chemical_formula_sum 'Ho10 Ge4 Sb4'
_cell_volume 470.33248415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.03664500 0.29264000 0.33611700 1
Ho Ho1 1 0.96335500 0.70736000 0.66388300 1
Ho Ho2 1 0.46335500 0.20736000 0.83611700 1
Ho Ho3 1 0.79264000 0.53664500 0.16388300 1
Ho Ho4 1 0.53664500 0.79264000 0.16388300 1
Ho Ho5 1 0.20736000 0.46335500 0.83611700 1
Ho Ho6 1 0.70736000 0.96335500 0.66388300 1
Ho Ho7 1 0.29264000 0.03664500 0.33611700 1
Ho Ho8 1 0.00000000 0.00000000 0.00000000 1
Ho Ho9 1 0.50000000 0.50000000 0.50000000 1
Ge Ge10 1 0.36141500 0.36141500 0.13743100 1
Ge Ge11 1 0.63858500 0.63858500 0.86256900 1
Ge Ge12 1 0.13858500 0.13858500 0.63743100 1
Ge Ge13 1 0.86141500 0.86141500 0.36256900 1
Sb Sb14 1 0.79504600 0.20495400 0.00000000 1
Sb Sb15 1 0.20495400 0.79504600 0.00000000 1
Sb Sb16 1 0.70495400 0.29504600 0.50000000 1
Sb Sb17 1 0.29504600 0.70495400 0.50000000 1
| # generated using pymatgen
data_Ho5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88181400
_cell_length_b 15.08469600
_cell_length_c 7.91174400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5(GeSb)2
_chemical_formula_sum 'Ho20 Ge8 Sb8'
_cell_volume 940.66496779
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.16464250 0.37200250 0.83611700 1.0
Ho Ho1 1 0.33535750 0.12799750 0.16388300 1.0
Ho Ho2 1 0.83535750 0.12799750 0.33611700 1.0
Ho Ho3 1 0.16464250 0.12799750 0.66388300 1.0
Ho Ho4 1 0.66464250 0.37200250 0.66388300 1.0
Ho Ho5 1 0.33535750 0.37200250 0.33611700 1.0
Ho Ho6 1 0.83535750 0.37200250 0.16388300 1.0
Ho Ho7 1 0.66464250 0.12799750 0.83611700 1.0
Ho Ho8 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho9 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho10 1 0.66464250 0.87200250 0.83611700 1.0
Ho Ho11 1 0.83535750 0.62799750 0.16388300 1.0
Ho Ho12 1 0.33535750 0.62799750 0.33611700 1.0
Ho Ho13 1 0.66464250 0.62799750 0.66388300 1.0
Ho Ho14 1 0.16464250 0.87200250 0.66388300 1.0
Ho Ho15 1 0.83535750 0.87200250 0.33611700 1.0
Ho Ho16 1 0.33535750 0.87200250 0.16388300 1.0
Ho Ho17 1 0.16464250 0.62799750 0.83611700 1.0
Ho Ho18 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho19 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge20 1 0.86141500 0.00000000 0.63743100 1.0
Ge Ge21 1 0.13858500 0.00000000 0.36256900 1.0
Ge Ge22 1 0.63858500 0.00000000 0.13743100 1.0
Ge Ge23 1 0.36141500 0.00000000 0.86256900 1.0
Ge Ge24 1 0.36141500 0.50000000 0.63743100 1.0
Ge Ge25 1 0.63858500 0.50000000 0.36256900 1.0
Ge Ge26 1 0.13858500 0.50000000 0.13743100 1.0
Ge Ge27 1 0.86141500 0.50000000 0.86256900 1.0
Sb Sb28 1 0.00000000 0.29504600 0.50000000 1.0
Sb Sb29 1 0.50000000 0.20495400 0.50000000 1.0
Sb Sb30 1 0.00000000 0.20495400 0.00000000 1.0
Sb Sb31 1 0.50000000 0.29504600 0.00000000 1.0
Sb Sb32 1 0.50000000 0.79504600 0.50000000 1.0
Sb Sb33 1 0.00000000 0.70495400 0.50000000 1.0
Sb Sb34 1 0.50000000 0.70495400 0.00000000 1.0
Sb Sb35 1 0.00000000 0.79504600 0.00000000 1.0
| [
[
0.2559911355374184,
2.6592716580480005,
6.197623923981892
],
[
6.729713204411209,
5.252472341952001,
-1.3378197946465893
],
[
3.236861034436898,
6.615143658048001,
0.4872094356857598
],
[
5.537148688016879,
1.2966003419520002,
-0.714700064534216
],
[... | [
[
6.985704339948626,
0,
-3.6500584606646984
],
[
3.0290655432323096e-15,
7.911744,
4.844545982636638e-16
],
[
0,
0,
8.50986259
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.003309 | 0 | 0 | 64 | 64 | [
"Ge",
"Ho",
"Sb"
] |
mp-753077 | mp-753077 | Li3V2Fe3O10 | # generated using pymatgen
data_Li3V2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14334000
_cell_length_b 5.18183392
_cell_length_c 7.86816004
_cell_angle_alpha 73.70501780
_cell_angle_beta 73.29448466
_cell_angle_gamma 77.57214625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V2Fe3O10
_chemical_formula_sum 'Li3 V2 Fe3 O10'
_cell_volume 190.70683250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.51751300 0.79570600 0.39377400 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.48248700 0.20429400 0.60622600 1
V V3 1 0.01877700 0.88190100 0.68825500 1
V V4 1 0.98122300 0.11809900 0.31174500 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.96564500 0.30942100 0.90158100 1
Fe Fe7 1 0.03435500 0.69057900 0.09841900 1
O O8 1 0.23229500 0.95785500 0.85828600 1
O O9 1 0.78823600 0.88888100 0.52250800 1
O O10 1 0.78557800 0.67743100 0.93997500 1
O O11 1 0.25102800 0.80227800 0.23098700 1
O O12 1 0.19518600 0.54379900 0.67084900 1
O O13 1 0.80481400 0.45620100 0.32915100 1
O O14 1 0.74897200 0.19772200 0.76901300 1
O O15 1 0.21442200 0.32256900 0.06002500 1
O O16 1 0.21176400 0.11111900 0.47749200 1
O O17 1 0.76770500 0.04214500 0.14171400 1
| # generated using pymatgen
data_Li3V2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14334000
_cell_length_b 5.18183392
_cell_length_c 7.86816004
_cell_angle_alpha 73.70501780
_cell_angle_beta 73.29448466
_cell_angle_gamma 77.57214625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V2Fe3O10
_chemical_formula_sum 'Li3 V2 Fe3 O10'
_cell_volume 190.70683257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.51751300 0.79570600 0.39377400 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.48248700 0.20429400 0.60622600 1.0
V V3 1 0.01877700 0.88190100 0.68825500 1.0
V V4 1 0.98122300 0.11809900 0.31174500 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.96564500 0.30942100 0.90158100 1.0
Fe Fe7 1 0.03435500 0.69057900 0.09841900 1.0
O O8 1 0.23229500 0.95785500 0.85828600 1.0
O O9 1 0.78823600 0.88888100 0.52250800 1.0
O O10 1 0.78557800 0.67743100 0.93997500 1.0
O O11 1 0.25102800 0.80227800 0.23098700 1.0
O O12 1 0.19518600 0.54379900 0.67084900 1.0
O O13 1 0.80481400 0.45620100 0.32915100 1.0
O O14 1 0.74897200 0.19772200 0.76901300 1.0
O O15 1 0.21442200 0.32256900 0.06002500 1.0
O O16 1 0.21176400 0.11111900 0.47749200 1.0
O O17 1 0.76770500 0.04214500 0.14171400 1.0
| [
[
3.1286561528442456,
3.9149658558541076,
5.0203057510961635
],
[
0.36398509999683676,
2.4600580213383507,
4.661046368770539
],
[
2.525578502125592,
1.005150186822594,
5.780254055824008
],
[
0.7344981150157082,
4.339055258152626,
6.725286364386105
],
[... | [
[
4.926264454976164,
0,
1.478467069379093
],
[
0.7279701999936735,
4.920116042676701,
1.453932697541078
],
[
0,
0,
7.86816004
]
] | [
3,
3,
3,
23,
23,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.099962 | 1.306 | 0.07568 | 2 | 2 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1205299 | mp-1205299 | TcBr3 | # generated using pymatgen
data_TcBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23105224
_cell_length_b 7.23105224
_cell_length_c 6.12265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000215
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcBr3
_chemical_formula_sum 'Tc2 Br6'
_cell_volume 277.25104740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.00000000 0.00000000 0.50000000 1
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1
Br Br2 1 0.00000000 0.28106600 0.75000000 1
Br Br3 1 0.00000000 0.71893400 0.25000000 1
Br Br4 1 0.71893400 0.71893400 0.75000000 1
Br Br5 1 0.28106600 0.00000000 0.75000000 1
Br Br6 1 0.28106600 0.28106600 0.25000000 1
Br Br7 1 0.71893400 0.00000000 0.25000000 1
| # generated using pymatgen
data_TcBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23105224
_cell_length_b 7.23105224
_cell_length_c 6.12265200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcBr3
_chemical_formula_sum 'Tc2 Br6'
_cell_volume 277.25105377
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1.0
Br Br2 1 0.00000000 0.28106600 0.75000000 1.0
Br Br3 1 0.00000000 0.71893400 0.25000000 1.0
Br Br4 1 0.71893400 0.71893400 0.75000000 1.0
Br Br5 1 0.28106600 0.00000000 0.75000000 1.0
Br Br6 1 0.28106600 0.28106600 0.25000000 1.0
Br Br7 1 0.71893400 0.00000000 0.25000000 1.0
| [
[
3.061326,
0,
1.8745215435232853e-16
],
[
0,
0,
0
],
[
1.5306630000000025,
6.262274800261269,
-1.5831229561229339
],
[
4.5919890000000025,
6.2622748002612685,
1.583123426101387
],
[
1.5306630000000008,
1.7601125290102342,
-1.01620139839643... | [
[
6.122652,
0,
3.7490430870465707e-16
],
[
2.397554928435931e-15,
6.262274800261269,
-3.615525885010774
],
[
0,
0,
7.23105224
]
] | [
43,
43,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.774076 | 0 | 0.014678 | 193 | 193 | [
"Br",
"Tc"
] |
mp-983061 | mp-983061 | Sr(AsO3)2 | # generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94946128
_cell_length_b 4.94946128
_cell_length_c 10.96952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999043
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AsO3)2
_chemical_formula_sum 'Sr2 As4 O12'
_cell_volume 232.72041219
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.25000000 1
Sr Sr1 1 0.00000000 0.00000000 0.75000000 1
As As2 1 0.66666700 0.33333300 0.00000000 1
As As3 1 0.33333300 0.66666700 0.00000000 1
As As4 1 0.66666700 0.33333300 0.50000000 1
As As5 1 0.33333300 0.66666700 0.50000000 1
O O6 1 0.61600800 0.61600800 0.09674500 1
O O7 1 0.38399200 0.00000000 0.09674500 1
O O8 1 0.00000000 0.38399200 0.09674500 1
O O9 1 0.61600800 0.61600800 0.40325500 1
O O10 1 0.38399200 0.00000000 0.40325500 1
O O11 1 0.00000000 0.38399200 0.40325500 1
O O12 1 0.61600800 0.00000000 0.59674500 1
O O13 1 0.38399200 0.38399200 0.59674500 1
O O14 1 0.00000000 0.61600800 0.59674500 1
O O15 1 0.38399200 0.38399200 0.90325500 1
O O16 1 0.61600800 0.00000000 0.90325500 1
O O17 1 0.00000000 0.61600800 0.90325500 1
| # generated using pymatgen
data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94946128
_cell_length_b 4.94946128
_cell_length_c 10.96952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AsO3)2
_chemical_formula_sum 'Sr2 As4 O12'
_cell_volume 232.72038938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.75000000 1.0
As As2 1 0.66666667 0.33333333 0.00000000 1.0
As As3 1 0.33333333 0.66666667 0.00000000 1.0
As As4 1 0.66666667 0.33333333 0.50000000 1.0
As As5 1 0.33333333 0.66666667 0.50000000 1.0
O O6 1 0.61600800 0.61600800 0.09674500 1.0
O O7 1 0.38399200 0.00000000 0.09674500 1.0
O O8 1 0.00000000 0.38399200 0.09674500 1.0
O O9 1 0.61600800 0.61600800 0.40325500 1.0
O O10 1 0.38399200 0.00000000 0.40325500 1.0
O O11 1 0.00000000 0.38399200 0.40325500 1.0
O O12 1 0.61600800 0.00000000 0.59674500 1.0
O O13 1 0.38399200 0.38399200 0.59674500 1.0
O O14 1 0.00000000 0.61600800 0.59674500 1.0
O O15 1 0.38399200 0.38399200 0.90325500 1.0
O O16 1 0.61600800 0.00000000 0.90325500 1.0
O O17 1 0.00000000 0.61600800 0.90325500 1.0
| [
[
0,
0,
8.227146000000001
],
[
0,
0,
2.7423819999999988
],
[
-8.493007036884948e-16,
2.857572664568509,
6.69400888142525e-16
],
[
2.474730997971014,
1.4287863322842542,
10.969528000000002
],
[
-8.493007036884948e-16,
2.857572664568509,
5.48... | [
[
4.949461995942028,
0,
1.4020684730219983e-15
],
[
-2.4747309979710153,
4.286358996852763,
3.030670957027881e-16
],
[
0,
0,
10.969528
]
] | [
38,
38,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.233058 | 3.2598 | 0 | 193 | 193 | [
"As",
"O",
"Sr"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.